(2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid

C17H28N2O4 — CID 87070395

IUPAC(2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@]1(C(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C17H28N2O4/c1-8-9-17(15(2,3)4)10-12(11-19(17)14(21)22)18-13(20)23-16(5,6)7/h1,12H,9-11H2,2-7H3,(H,18,20)(H,21,22)/t12-,17-/m1/s1
InChIKeyJCEPRJUKYMKDGC-SJKOYZFVSA-N
MW324.42 g/mol
LogP3.07
Rot. Bonds2

About (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid

(2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid (PubChem CID 87070395) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
PubChem CID87070395
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@]1(C(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C17H28N2O4/c1-8-9-17(15(2,3)4)10-12(11-19(17)14(21)22)18-13(20)23-16(5,6)7/h1,12H,9-11H2,2-7H3,(H,18,20)(H,21,22)/t12-,17-/m1/s1
InChIKeyJCEPRJUKYMKDGC-SJKOYZFVSA-N
XLogP3.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87070864
tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662907
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
CID 91079209
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 139415640
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 90701493
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
tert-butyl N-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]carbamate
CID 168817443
tert-butyl N-[(7S)-5-azaspiro[2.5]octan-7-yl]carbamate
CID 71206020

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid (CID 87070395) is (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid is C#CC[C@]1(C(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The InChIKey is JCEPRJUKYMKDGC-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-8-9-17(15(2,3)4)10-12(11-19(17)14(21)22)18-13(20)23-16(5,6)7/h1,12H,9-11H2,2-7H3,(H,18,20)(H,21,22)/t12-,17-/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
(2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87070395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).