benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate

C14H20N2O3 — CID 66566464

IUPACbenzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
SMILESO=C(N[C@H]1CCN(CCO)C1)OCc1ccccc1
InChIInChI=1S/C14H20N2O3/c17-9-8-16-7-6-13(10-16)15-14(18)19-11-12-4-2-1-3-5-12/h1-5,13,17H,6-11H2,(H,15,18)/t13-/m0/s1
InChIKeyCHYMMDHDBBUODY-ZDUSSCGKSA-N
MW264.32 g/mol
LogP0.98
Rot. Bonds5

About benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate

benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate (PubChem CID 66566464) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
PubChem CID66566464
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namebenzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
SMILESO=C(N[C@H]1CCN(CCO)C1)OCc1ccccc1
InChIInChI=1S/C14H20N2O3/c17-9-8-16-7-6-13(10-16)15-14(18)19-11-12-4-2-1-3-5-12/h1-5,13,17H,6-11H2,(H,15,18)/t13-/m0/s1
InChIKeyCHYMMDHDBBUODY-ZDUSSCGKSA-N
XLogP0.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56965558
benzyl N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622687

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate (CID 66566464) is benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate is O=C(N[C@H]1CCN(CCO)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is CHYMMDHDBBUODY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O3/c17-9-8-16-7-6-13(10-16)15-14(18)19-11-12-4-2-1-3-5-12/h1-5,13,17H,6-11H2,(H,15,18)/t13-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 264.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66566464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).