tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate

C22H30N2O5 — CID 86731619

IUPACtert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2(NC(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H30N2O5/c1-21(2,3)29-20(27)24-14-6-5-7-17(24)18(25)23-22(12-13-22)16-10-8-15(9-11-16)19(26)28-4/h8-11,17H,5-7,12-14H2,1-4H3,(H,23,25)/t17-/m1/s1
InChIKeyDYTWPPXIYOOAAH-QGZVFWFLSA-N
MW402.49 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 86731619) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate
PubChem CID86731619
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nametert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2(NC(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H30N2O5/c1-21(2,3)29-20(27)24-14-6-5-7-17(24)18(25)23-22(12-13-22)16-10-8-15(9-11-16)19(26)28-4/h8-11,17H,5-7,12-14H2,1-4H3,(H,23,25)/t17-/m1/s1
InChIKeyDYTWPPXIYOOAAH-QGZVFWFLSA-N
XLogP3.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158363014
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
CID 162412373
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl (2S)-2-(acetamidocarbamoyl)piperidine-1-carboxylate
CID 131748452
1-O-tert-butyl 2-O-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908637
methyl 4-[1-(pyrrolidine-2-carbonylamino)cyclopropyl]benzoate
CID 146299197
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate (CID 86731619) is tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate is COC(=O)c1ccc(C2(NC(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is DYTWPPXIYOOAAH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-21(2,3)29-20(27)24-14-6-5-7-17(24)18(25)23-22(12-13-22)16-10-8-15(9-11-16)19(26)28-4/h8-11,17H,5-7,12-14H2,1-4H3,(H,23,25)/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 86731619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).