benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate

C25H32N2O8S — CID 159709052

IUPACbenzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(NC(=O)OCc2ccccc2)CC1.O=C(NC1(CO)CC1)OCc1ccccc1
InChIInChI=1S/C13H17NO5S.C12H15NO3/c1-20(16,17)19-10-13(7-8-13)14-12(15)18-9-11-5-3-2-4-6-11;14-9-12(6-7-12)13-11(15)16-8-10-4-2-1-3-5-10/h2-6H,7-10H2,1H3,(H,14,15);1-5,14H,6-9H2,(H,13,15)
InChIKeyMYPBKSDQMLKMPZ-UHFFFAOYSA-N
MW520.60 g/mol
LogP2.86
Rot. Bonds10

About benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate

benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate (PubChem CID 159709052) has the molecular formula C25H32N2O8S and a molecular weight of 520.60 g/mol. Its IUPAC name is benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Namebenzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
PubChem CID159709052
Molecular FormulaC25H32N2O8S
Molecular Weight520.60 g/mol
Exact Mass520.19
IUPAC Namebenzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(NC(=O)OCc2ccccc2)CC1.O=C(NC1(CO)CC1)OCc1ccccc1
InChIInChI=1S/C13H17NO5S.C12H15NO3/c1-20(16,17)19-10-13(7-8-13)14-12(15)18-9-11-5-3-2-4-6-11;14-9-12(6-7-12)13-11(15)16-8-10-4-2-1-3-5-10/h2-6H,7-10H2,1H3,(H,14,15);1-5,14H,6-9H2,(H,13,15)
InChIKeyMYPBKSDQMLKMPZ-UHFFFAOYSA-N
XLogP2.86
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
CID 149019199
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
[2,3-bis(phenylmethoxycarbonylamino)-1-adamantyl] methanesulfonate
CID 175497443
[1-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]cyclopropyl] methanesulfonate
CID 42603887
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate?
The IUPAC name of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate (CID 159709052) is benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate?
The canonical SMILES for benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate is CS(=O)(=O)OCC1(NC(=O)OCc2ccccc2)CC1.O=C(NC1(CO)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate?
The InChIKey is MYPBKSDQMLKMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S.C12H15NO3/c1-20(16,17)19-10-13(7-8-13)14-12(15)18-9-11-5-3-2-4-6-11;14-9-12(6-7-12)13-11(15)16-8-10-4-2-1-3-5-10/h2-6H,7-10H2,1H3,(H,14,15);1-5,14H,6-9H2,(H,13,15).
What are the key properties of benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate?
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate has a molecular weight of 520.60 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 159709052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).