methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

C18H30N2O4 — CID 163861461

IUPACmethyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN1
InChIInChI=1S/C18H30N2O4/c1-18(2,3)12-9-13(19-10-12)16(22)20-14(17(23)24-4)8-11-6-5-7-15(11)21/h11-14,19H,5-10H2,1-4H3,(H,20,22)/t11-,12+,13-,14-/m0/s1
InChIKeyKEYBULDXLWXUAB-CRWXNKLISA-N
MW338.45 g/mol
LogP1.43
Rot. Bonds5

About methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (PubChem CID 163861461) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
PubChem CID163861461
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Namemethyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN1
InChIInChI=1S/C18H30N2O4/c1-18(2,3)12-9-13(19-10-12)16(22)20-14(17(23)24-4)8-11-6-5-7-15(11)21/h11-14,19H,5-10H2,1-4H3,(H,20,22)/t11-,12+,13-,14-/m0/s1
InChIKeyKEYBULDXLWXUAB-CRWXNKLISA-N
XLogP1.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 163976016
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171
methyl 2-[(4-aminopyrrolidine-2-carbonyl)amino]pentanoate
CID 123187710
tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
CID 163659715
ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
CID 160583363
(2S)-2-acetamido-3-(2-oxocyclopentyl)propanoic acid
CID 69083438
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 134859883
methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 163810900
ethyl 4-tert-butylpyrrolidine-2-carboxylate
CID 172520224
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indol-2-yl)methylamino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 161155320

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (CID 163861461) is methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN1.
What is the InChIKey of methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
The InChIKey is KEYBULDXLWXUAB-CRWXNKLISA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)12-9-13(19-10-12)16(22)20-14(17(23)24-4)8-11-6-5-7-15(11)21/h11-14,19H,5-10H2,1-4H3,(H,20,22)/t11-,12+,13-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?
methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate has a molecular weight of 338.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,4S)-4-tert-butylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is sourced from PubChem (CID 163861461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).