tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate

C46H81N3O9 — CID 161176509

IUPACtert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)C[C@H](CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)OC1CCCC1.CC(C)C[C@H](CC1CCNC1)C(=O)OC1CCCC1
InChIInChI=1S/C21H37NO4.C16H29NO2.C9H15NO3/c1-15(2)12-17(19(23)25-18-8-6-7-9-18)13-16-10-11-22(14-16)20(24)26-21(3,4)5;1-12(2)9-14(10-13-7-8-17-11-13)16(18)19-15-5-3-4-6-15;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h15-18H,6-14H2,1-5H3;12-15,17H,3-11H2,1-2H3;4-6H2,1-3H3/t16?,17-;13?,14-;/m11./s1
InChIKeyURWOQAWZYSCYHL-DMAQQKHNSA-N
MW820.17 g/mol
LogP9.11
Rot. Bonds12

About tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate

tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate (PubChem CID 161176509) has the molecular formula C46H81N3O9 and a molecular weight of 820.17 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate
PubChem CID161176509
Molecular FormulaC46H81N3O9
Molecular Weight820.17 g/mol
Exact Mass819.60
IUPAC Nametert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)C[C@H](CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)OC1CCCC1.CC(C)C[C@H](CC1CCNC1)C(=O)OC1CCCC1
InChIInChI=1S/C21H37NO4.C16H29NO2.C9H15NO3/c1-15(2)12-17(19(23)25-18-8-6-7-9-18)13-16-10-11-22(14-16)20(24)26-21(3,4)5;1-12(2)9-14(10-13-7-8-17-11-13)16(18)19-15-5-3-4-6-15;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h15-18H,6-14H2,1-5H3;12-15,17H,3-11H2,1-2H3;4-6H2,1-3H3/t16?,17-;13?,14-;/m11./s1
InChIKeyURWOQAWZYSCYHL-DMAQQKHNSA-N
XLogP9.11
TPSA140.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.17
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate
CID 161176511
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl (3E)-3-[(4-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 3-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;3-[(4-fluorophenyl)methyl]piperidine
CID 165081758
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730214
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71033381
tert-butyl 3-piperidin-3-yloxypyrrolidine-1-carboxylate
CID 126844367
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate?
The IUPAC name of tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate (CID 161176509) is tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate is CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)C[C@H](CC1CCN(C(=O)OC(C)(C)C)C1)C(=O)OC1CCCC1.CC(C)C[C@H](CC1CCNC1)C(=O)OC1CCCC1.
What is the InChIKey of tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate?
The InChIKey is URWOQAWZYSCYHL-DMAQQKHNSA-N. The full InChI is InChI=1S/C21H37NO4.C16H29NO2.C9H15NO3/c1-15(2)12-17(19(23)25-18-8-6-7-9-18)13-16-10-11-22(14-16)20(24)26-21(3,4)5;1-12(2)9-14(10-13-7-8-17-11-13)16(18)19-15-5-3-4-6-15;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h15-18H,6-14H2,1-5H3;12-15,17H,3-11H2,1-2H3;4-6H2,1-3H3/t16?,17-;13?,14-;/m11./s1.
What are the key properties of tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate?
tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate has a molecular weight of 820.17 g/mol, XLogP of 9.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-cyclopentyloxycarbonyl-4-methylpentyl]pyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;cyclopentyl (2R)-4-methyl-2-(pyrrolidin-3-ylmethyl)pentanoate is sourced from PubChem (CID 161176509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).