tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate

C17H22N4O2 — CID 69483781

IUPACtert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C[C@H](CNc2ccc(C#N)cn2)C1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-14-6-4-12(8-14)10-19-15-7-5-13(9-18)11-20-15/h4-7,11-12,14H,8,10H2,1-3H3,(H,19,20)(H,21,22)/t12-,14+/m0/s1
InChIKeyWXOJLOMRWQRETQ-GXTWGEPZSA-N
MW314.39 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate (PubChem CID 69483781) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate
PubChem CID69483781
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C[C@H](CNc2ccc(C#N)cn2)C1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-14-6-4-12(8-14)10-19-15-7-5-13(9-18)11-20-15/h4-7,11-12,14H,8,10H2,1-3H3,(H,19,20)(H,21,22)/t12-,14+/m0/s1
InChIKeyWXOJLOMRWQRETQ-GXTWGEPZSA-N
XLogP2.83
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(5-cyano-2-pyridinyl)amino]-2-methylpropan-2-yl]carbamate
CID 71985351
6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile
CID 69483521
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl N-[(1S,4R)-4-(ethoxymethyl)cyclopent-2-en-1-yl]carbamate
CID 141129683
tert-butyl N-[(1R,4R)-4-(2-hydroxyethyl)cyclopent-2-en-1-yl]carbamate
CID 102483030
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 157127784
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl N-[3-[(5-cyano-2-pyridinyl)amino]propyl]-N-cyclopropylcarbamate
CID 60502996
tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate
CID 69483411
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile
CID 95623512
6-[(4,4-difluorocyclohexyl)methylamino]pyridine-3-carbonitrile
CID 174274469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate (CID 69483781) is tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](CNc2ccc(C#N)cn2)C1.
What is the InChIKey of tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate?
The InChIKey is WXOJLOMRWQRETQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-14-6-4-12(8-14)10-19-15-7-5-13(9-18)11-20-15/h4-7,11-12,14H,8,10H2,1-3H3,(H,19,20)(H,21,22)/t12-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 69483781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).