tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate

C16H22N2O2S — CID 69483411

IUPACtert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@H](CSc2ccccn2)C1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-13-8-7-12(10-13)11-21-14-6-4-5-9-17-14/h4-9,12-13H,10-11H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeySAPPLLYRZZQPNB-OLZOCXBDSA-N
MW306.43 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate (PubChem CID 69483411) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate
PubChem CID69483411
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nametert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@H](CSc2ccccn2)C1
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-13-8-7-12(10-13)11-21-14-6-4-5-9-17-14/h4-9,12-13H,10-11H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKeySAPPLLYRZZQPNB-OLZOCXBDSA-N
XLogP3.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,4R)-4-(2-hydroxyethyl)cyclopent-2-en-1-yl]carbamate
CID 102483030
tert-butyl N-[(1S,4R)-4-(ethoxymethyl)cyclopent-2-en-1-yl]carbamate
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tert-butyl N-[(1S,4R)-4-[[(5-cyano-2-pyridinyl)amino]methyl]cyclopent-2-en-1-yl]carbamate
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tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate
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tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
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tert-butyl N-[3-(2-pyridin-2-ylethylamino)cyclohexyl]carbamate
CID 103719994
tert-butyl N-[4-(2-pyridin-2-ylethylamino)cyclohexyl]carbamate
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tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate
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tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
CID 11035726
2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid
CID 141030528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate (CID 69483411) is tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](CSc2ccccn2)C1.
What is the InChIKey of tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate?
The InChIKey is SAPPLLYRZZQPNB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-13-8-7-12(10-13)11-21-14-6-4-5-9-17-14/h4-9,12-13H,10-11H2,1-3H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate has a molecular weight of 306.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4S)-4-(pyridin-2-ylsulfanylmethyl)cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 69483411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).