benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

C13H18N2O3 — CID 66604785

IUPACbenzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CN[C@H](CO)C1
InChIInChI=1S/C13H18N2O3/c16-9-11-6-12(7-14-11)15(13(17)18)8-10-4-2-1-3-5-10/h1-5,11-12,14,16H,6-9H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyGJCOPZWCDJLYAI-NWDGAFQWSA-N
MW250.30 g/mol
LogP0.89
Rot. Bonds4

About benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 66604785) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID66604785
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CN[C@H](CO)C1
InChIInChI=1S/C13H18N2O3/c16-9-11-6-12(7-14-11)15(13(17)18)8-10-4-2-1-3-5-10/h1-5,11-12,14,16H,6-9H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyGJCOPZWCDJLYAI-NWDGAFQWSA-N
XLogP0.89
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (CID 66604785) is benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is O=C(O)N(Cc1ccccc1)[C@H]1CN[C@H](CO)C1.
What is the InChIKey of benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is GJCOPZWCDJLYAI-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-9-11-6-12(7-14-11)15(13(17)18)8-10-4-2-1-3-5-10/h1-5,11-12,14,16H,6-9H2,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 250.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 66604785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).