benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid

C13H18N2O2 — CID 66658752

IUPACbenzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C[C@@H]1CCCN1
InChIInChI=1S/C13H18N2O2/c16-13(17)15(10-12-7-4-8-14-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,16,17)/t12-/m0/s1
InChIKeyCFBODUGHHIDBEM-LBPRGKRZSA-N
MW234.30 g/mol
LogP1.92
Rot. Bonds4

About benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid

benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 66658752) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
PubChem CID66658752
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C[C@@H]1CCCN1
InChIInChI=1S/C13H18N2O2/c16-13(17)15(10-12-7-4-8-14-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,16,17)/t12-/m0/s1
InChIKeyCFBODUGHHIDBEM-LBPRGKRZSA-N
XLogP1.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
N-benzyl-2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 89362918
benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368
N-(cyclopropylmethyl)-2-phenyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 106608735
N-(2-amino-2-oxoethyl)-N-benzyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119783040
benzyl-[[(3R)-piperidin-3-yl]methyl]carbamic acid;hydrochloride
CID 67098710
N-cyclopropyl-4-phenyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 104974179
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
methyl 2-[benzyl-(2-pyrrolidin-2-ylacetyl)amino]acetate
CID 61366041
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
N-[benzyl(methyl)sulfamoyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106608147

Frequently Asked Questions

What is the IUPAC name of benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid (CID 66658752) is benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid is O=C(O)N(Cc1ccccc1)C[C@@H]1CCCN1.
What is the InChIKey of benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid?
The InChIKey is CFBODUGHHIDBEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-13(17)15(10-12-7-4-8-14-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,16,17)/t12-/m0/s1.
What are the key properties of benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid?
benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 234.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 66658752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).