[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate

C18H19NO5S — CID 149019199

IUPAC[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
SMILESO=C(NC1(COS(=O)(=O)c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c20-17(23-13-15-7-3-1-4-8-15)19-18(11-12-18)14-24-25(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyQDDDKIHGLIOXSY-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.85
Rot. Bonds7

About [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate

[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate (PubChem CID 149019199) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate.

Molecular Properties

Compound Name[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
PubChem CID149019199
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
SMILESO=C(NC1(COS(=O)(=O)c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C18H19NO5S/c20-17(23-13-15-7-3-1-4-8-15)19-18(11-12-18)14-24-25(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyQDDDKIHGLIOXSY-UHFFFAOYSA-N
XLogP2.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
CID 159709052
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
(E)-4-[1-(phenylmethoxycarbonylamino)cyclobutyl]but-2-enoic acid
CID 167736065
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734

Frequently Asked Questions

What is the IUPAC name of [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate?
The IUPAC name of [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate (CID 149019199) is [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate.
What is the SMILES notation for [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate?
The canonical SMILES for [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate is O=C(NC1(COS(=O)(=O)c2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate?
The InChIKey is QDDDKIHGLIOXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-17(23-13-15-7-3-1-4-8-15)19-18(11-12-18)14-24-25(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20).
What are the key properties of [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate?
[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate has a molecular weight of 361.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate is sourced from PubChem (CID 149019199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).