methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate

C13H16N2O3 — CID 124575994

IUPACmethyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)14-11-7-8-15(9-11)12(16)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyZYPPELQRIGIFHB-NSHDSACASA-N
MW248.28 g/mol
LogP1.26
Rot. Bonds2

About methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate

methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate (PubChem CID 124575994) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
PubChem CID124575994
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)14-11-7-8-15(9-11)12(16)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)/t11-/m0/s1
InChIKeyZYPPELQRIGIFHB-NSHDSACASA-N
XLogP1.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[1-[4-(bromomethyl)benzoyl]pyrrolidin-3-yl]carbamate
CID 102852032
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
1-(1-benzoylpyrrolidin-3-yl)-3-propan-2-ylurea
CID 53016498
methyl N-[1-(pyridine-4-carbonyl)piperidin-4-yl]carbamate
CID 110821211
methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
CID 107034377
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
methyl N-[1-(2-benzamidoacetyl)piperidin-4-yl]carbamate
CID 110821590
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
N-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 59294620

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate (CID 124575994) is methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate is COC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate?
The InChIKey is ZYPPELQRIGIFHB-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)14-11-7-8-15(9-11)12(16)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)/t11-/m0/s1.
What are the key properties of methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate?
methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate has a molecular weight of 248.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 124575994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).