tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate

C17H29NO3 — CID 106828171

IUPACtert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1(C)CCCCC1
InChIInChI=1S/C17H29NO3/c1-16(2,3)21-14(19)13-9-8-12-18(13)15(20)17(4)10-6-5-7-11-17/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyUVCZGOVUDKLMTN-ZDUSSCGKSA-N
MW295.42 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 106828171) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID106828171
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1(C)CCCCC1
InChIInChI=1S/C17H29NO3/c1-16(2,3)21-14(19)13-9-8-12-18(13)15(20)17(4)10-6-5-7-11-17/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyUVCZGOVUDKLMTN-ZDUSSCGKSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
methyl 1-(3-methylpiperidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 55164698
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
tert-butyl (2R)-1-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 10970609
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 106828171) is tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C1(C)CCCCC1.
What is the InChIKey of tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is UVCZGOVUDKLMTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29NO3/c1-16(2,3)21-14(19)13-9-8-12-18(13)15(20)17(4)10-6-5-7-11-17/h13H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 106828171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).