tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate

C31H37N5O4 — CID 170160230

IUPACtert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-15-16-36(27(20-35)23-8-6-7-21(17-23)19-32)29(38)25-12-11-24(33-28(37)22-9-10-22)18-26(25)34-13-4-5-14-34/h6-8,11-12,17-18,22,27H,4-5,9-10,13-16,20H2,1-3H3,(H,33,37)/t27-/m1/s1
InChIKeyQFUHQWCRSNVQKL-HHHXNRCGSA-N
MW543.67 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate (PubChem CID 170160230) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
PubChem CID170160230
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Nametert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-15-16-36(27(20-35)23-8-6-7-21(17-23)19-32)29(38)25-12-11-24(33-28(37)22-9-10-22)18-26(25)34-13-4-5-14-34/h6-8,11-12,17-18,22,27H,4-5,9-10,13-16,20H2,1-3H3,(H,33,37)/t27-/m1/s1
InChIKeyQFUHQWCRSNVQKL-HHHXNRCGSA-N
XLogP4.94
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 167526010
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-pyridin-2-ylpiperazine-1-carboxylate
CID 157036076
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 157036360
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-pyrrolidin-1-ylbenzonitrile
CID 167526111
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate (CID 170160230) is tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)[C@@H](c2cccc(C#N)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate?
The InChIKey is QFUHQWCRSNVQKL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-31(2,3)40-30(39)35-15-16-36(27(20-35)23-8-6-7-21(17-23)19-32)29(38)25-12-11-24(33-28(37)22-9-10-22)18-26(25)34-13-4-5-14-34/h6-8,11-12,17-18,22,27H,4-5,9-10,13-16,20H2,1-3H3,(H,33,37)/t27-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170160230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).