tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

C18H26N2O3 — CID 10018790

IUPACtert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-12-8-11-15(20)16(21)19(4)13-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3/t15-/m0/s1
InChIKeyINAGOMYFRPSFPP-HNNXBMFYSA-N
MW318.42 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 10018790) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID10018790
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-12-8-11-15(20)16(21)19(4)13-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3/t15-/m0/s1
InChIKeyINAGOMYFRPSFPP-HNNXBMFYSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Acetyl-1-benzylpyrrolidin-2-one
CID 19834189
Smac peptido-mimetic 1
CID 11200722
Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337
L-valyl-L-proline benzylamide
CID 11645153
N-benzyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide
CID 3156713
(S)-tert-butyl 2-(4-(((R)-1-((4-fluorobenzyl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 16402456
Me-Ala-Val-Pro-NHBn
CID 25199558
tert-butyl N-[[(3S)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 60143350
tert-butyl N-[[(3R)-1-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 60151674
(2S)-1-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646338
N-(sec-butyl)-1-(4-methylbenzyl)-5-oxoprolinamide
CID 3237270

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 10018790) is tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is INAGOMYFRPSFPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-12-8-11-15(20)16(21)19(4)13-14-9-6-5-7-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[benzyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10018790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).