(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid

C16H30N2O4 — CID 139416419

IUPAC(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid
SMILESCN(CCC[C@H]1CCC(C)(C)N1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-15(2,3)22-14(21)17(6)11-7-8-12-9-10-16(4,5)18(12)13(19)20/h12H,7-11H2,1-6H3,(H,19,20)/t12-/m0/s1
InChIKeyABVCKWLVRUNPAT-LBPRGKRZSA-N
MW314.43 g/mol
LogP3.55
Rot. Bonds4

About (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid

(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid (PubChem CID 139416419) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid
PubChem CID139416419
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid
SMILESCN(CCC[C@H]1CCC(C)(C)N1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O4/c1-15(2,3)22-14(21)17(6)11-7-8-12-9-10-16(4,5)18(12)13(19)20/h12H,7-11H2,1-6H3,(H,19,20)/t12-/m0/s1
InChIKeyABVCKWLVRUNPAT-LBPRGKRZSA-N
XLogP3.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl N-methyl-N-(2-pyrrolidin-3-ylethyl)carbamate
CID 53419825
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl N-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]-N-methylcarbamate
CID 103698950
tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate
CID 107242227
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl N-methyl-N-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]carbamate
CID 107245182
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl N-methyl-N-[3-(spiro[4.5]decan-8-ylamino)propyl]carbamate
CID 107242237
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[2-(cyclobutylmethylamino)ethyl]-N-methylcarbamate
CID 107245079

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid (CID 139416419) is (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid is CN(CCC[C@H]1CCC(C)(C)N1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ABVCKWLVRUNPAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-15(2,3)22-14(21)17(6)11-7-8-12-9-10-16(4,5)18(12)13(19)20/h12H,7-11H2,1-6H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid?
(5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139416419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).