tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate

C12H21NO5S — CID 71163238

IUPACtert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C[C@H](C(O)S(C)(=O)=O)C1
InChIInChI=1S/C12H21NO5S/c1-12(2,3)18-11(15)13-9-6-5-8(7-9)10(14)19(4,16)17/h5-6,8-10,14H,7H2,1-4H3,(H,13,15)/t8-,9+,10?/m0/s1
InChIKeyYLNMMBHSROLBQW-QIIDTADFSA-N
MW291.37 g/mol
LogP0.82
Rot. Bonds3

About tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate (PubChem CID 71163238) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate
PubChem CID71163238
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Nametert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=C[C@H](C(O)S(C)(=O)=O)C1
InChIInChI=1S/C12H21NO5S/c1-12(2,3)18-11(15)13-9-6-5-8(7-9)10(14)19(4,16)17/h5-6,8-10,14H,7H2,1-4H3,(H,13,15)/t8-,9+,10?/m0/s1
InChIKeyYLNMMBHSROLBQW-QIIDTADFSA-N
XLogP0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
tert-butyl N-[(1R,4R)-4-(2-hydroxyethyl)cyclopent-2-en-1-yl]carbamate
CID 102483030
tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate
CID 89271681
tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate
CID 25112436
tert-butyl N-[(1S,4R)-4-(ethoxymethyl)cyclopent-2-en-1-yl]carbamate
CID 141129683
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate
CID 75084301
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
2-(acetylsulfanylmethyl)-3-[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]propanoic acid
CID 141030528
tert-butyl N-[(2S)-2,3-dihydroxy-1-(4-methylcyclopent-2-en-1-yl)propyl]carbamate
CID 177424766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate (CID 71163238) is tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](C(O)S(C)(=O)=O)C1.
What is the InChIKey of tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate?
The InChIKey is YLNMMBHSROLBQW-QIIDTADFSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-12(2,3)18-11(15)13-9-6-5-8(7-9)10(14)19(4,16)17/h5-6,8-10,14H,7H2,1-4H3,(H,13,15)/t8-,9+,10?/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate has a molecular weight of 291.37 g/mol, XLogP of 0.82, 3 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-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 71163238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).