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

C20H30N2O3 — CID 110677872

IUPACtert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O3/c1-15(2)22(14-16-10-7-6-8-11-16)18(23)17-12-9-13-21(17)19(24)25-20(3,4)5/h6-8,10-11,15,17H,9,12-14H2,1-5H3/t17-/m0/s1
InChIKeyRWYMKCVGQIIASW-KRWDZBQOSA-N
MW346.47 g/mol
LogP3.82
Rot. Bonds4

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

tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 110677872) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID110677872
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O3/c1-15(2)22(14-16-10-7-6-8-11-16)18(23)17-12-9-13-21(17)19(24)25-20(3,4)5/h6-8,10-11,15,17H,9,12-14H2,1-5H3/t17-/m0/s1
InChIKeyRWYMKCVGQIIASW-KRWDZBQOSA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632837
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
CID 57496043
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 110677872) is tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RWYMKCVGQIIASW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)22(14-16-10-7-6-8-11-16)18(23)17-12-9-13-21(17)19(24)25-20(3,4)5/h6-8,10-11,15,17H,9,12-14H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.82, 4 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(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110677872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).