benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate

C13H17N3O3 — CID 91332106

IUPACbenzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
SMILESO=NC1CNC[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O3/c17-13(19-9-10-4-2-1-3-5-10)15-7-11-6-14-8-12(11)16-18/h1-5,11-12,14H,6-9H2,(H,15,17)/t11-,12?/m1/s1
InChIKeyLDBGOBPKBNKLHM-JHJMLUEUSA-N
MW263.30 g/mol
LogP1.27
Rot. Bonds5

About benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate (PubChem CID 91332106) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
PubChem CID91332106
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namebenzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
SMILESO=NC1CNC[C@@H]1CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O3/c17-13(19-9-10-4-2-1-3-5-10)15-7-11-6-14-8-12(11)16-18/h1-5,11-12,14H,6-9H2,(H,15,17)/t11-,12?/m1/s1
InChIKeyLDBGOBPKBNKLHM-JHJMLUEUSA-N
XLogP1.27
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
benzyl N-[[(3R)-4,4-difluoropiperidin-3-yl]methyl]carbamate
CID 124671693
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 164860831
benzyl N-[(2-pyrimidin-5-ylcyclopropyl)methyl]carbamate
CID 118512746
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(2R,5S)-5-methylpiperidin-2-yl]methyl]carbamate
CID 125117304
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate (CID 91332106) is benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate is O=NC1CNC[C@@H]1CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate?
The InChIKey is LDBGOBPKBNKLHM-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-13(19-9-10-4-2-1-3-5-10)15-7-11-6-14-8-12(11)16-18/h1-5,11-12,14H,6-9H2,(H,15,17)/t11-,12?/m1/s1.
What are the key properties of benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate has a molecular weight of 263.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 91332106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).