[1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate

C14H19NO6S — CID 42603887

IUPAC[1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate
SMILESCS(=O)(=O)OC1([C@H](CO)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H19NO6S/c1-22(18,19)21-14(7-8-14)12(9-16)15-13(17)20-10-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyVIXXWGBDNUYYTN-LBPRGKRZSA-N
MW329.37 g/mol
LogP0.78
Rot. Bonds7

About [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate

[1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate (PubChem CID 42603887) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate.

Molecular Properties

Compound Name[1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate
PubChem CID42603887
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name[1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate
SMILESCS(=O)(=O)OC1([C@H](CO)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H19NO6S/c1-22(18,19)21-14(7-8-14)12(9-16)15-13(17)20-10-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyVIXXWGBDNUYYTN-LBPRGKRZSA-N
XLogP0.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
CID 159709052
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
CID 11833754
benzyl N-[1-(1-hydroxycyclohexyl)-3-phenylpropyl]carbamate
CID 14974102
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 10927865
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate?
The IUPAC name of [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate (CID 42603887) is [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate.
What is the SMILES notation for [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate?
The canonical SMILES for [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate is CS(=O)(=O)OC1([C@H](CO)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate?
The InChIKey is VIXXWGBDNUYYTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-22(18,19)21-14(7-8-14)12(9-16)15-13(17)20-10-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H,15,17)/t12-/m0/s1.
What are the key properties of [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate?
[1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate has a molecular weight of 329.37 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate is sourced from PubChem (CID 42603887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).