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

C14H20N2O2 — CID 97170433

IUPACbenzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
SMILESO=C(NCC[C@@H]1CCNC1)OCc1ccccc1
InChIInChI=1S/C14H20N2O2/c17-14(16-9-7-12-6-8-15-10-12)18-11-13-4-2-1-3-5-13/h1-5,12,15H,6-11H2,(H,16,17)/t12-/m0/s1
InChIKeyXACSWFHMFFHFAN-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.91
Rot. Bonds5

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

benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 97170433) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
PubChem CID97170433
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namebenzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
SMILESO=C(NCC[C@@H]1CCNC1)OCc1ccccc1
InChIInChI=1S/C14H20N2O2/c17-14(16-9-7-12-6-8-15-10-12)18-11-13-4-2-1-3-5-13/h1-5,12,15H,6-11H2,(H,16,17)/t12-/m0/s1
InChIKeyXACSWFHMFFHFAN-LBPRGKRZSA-N
XLogP1.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate
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benzyl N-(cyclopropylmethyl)carbamate
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benzyl N-[2-(4-piperidin-4-ylphenyl)ethyl]carbamate
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benzyl N-(1,4-oxazepan-6-ylmethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate (CID 97170433) is benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate is O=C(NCC[C@@H]1CCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is XACSWFHMFFHFAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-14(16-9-7-12-6-8-15-10-12)18-11-13-4-2-1-3-5-13/h1-5,12,15H,6-11H2,(H,16,17)/t12-/m0/s1.
What are the key properties of benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate?
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 248.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 97170433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).