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

C18H30N2O4 — CID 87070864

IUPAC(2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@@]1(C(C)(C)C)C[C@H](CNC(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C18H30N2O4/c1-8-9-18(16(2,3)4)10-13(12-20(18)15(22)23)11-19-14(21)24-17(5,6)7/h1,13H,9-12H2,2-7H3,(H,19,21)(H,22,23)/t13-,18+/m1/s1
InChIKeyFBSRLUVZKSIYPU-ACJLOTCBSA-N
MW338.45 g/mol
LogP3.32
Rot. Bonds3

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

(2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid (PubChem CID 87070864) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
PubChem CID87070864
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name(2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@@]1(C(C)(C)C)C[C@H](CNC(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C18H30N2O4/c1-8-9-18(16(2,3)4)10-13(12-20(18)15(22)23)11-19-14(21)24-17(5,6)7/h1,13H,9-12H2,2-7H3,(H,19,21)(H,22,23)/t13-,18+/m1/s1
InChIKeyFBSRLUVZKSIYPU-ACJLOTCBSA-N
XLogP3.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.32
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]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87070395
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
CID 121207022
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
CID 86647903
1-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115050658
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid (CID 87070864) is (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid is C#CC[C@@]1(C(C)(C)C)C[C@H](CNC(=O)OC(C)(C)C)CN1C(=O)O.
What is the InChIKey of (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The InChIKey is FBSRLUVZKSIYPU-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-8-9-18(16(2,3)4)10-13(12-20(18)15(22)23)11-19-14(21)24-17(5,6)7/h1,13H,9-12H2,2-7H3,(H,19,21)(H,22,23)/t13-,18+/m1/s1.
What are the key properties of (2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
(2R,4R)-2-tert-butyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 3.32, 3 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]methyl]-2-prop-2-ynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87070864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).