butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C17H30N2O4 — CID 176629244

IUPACbutyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C1(C)CCCC1
InChIInChI=1S/C17H30N2O4/c1-3-4-9-23-16(22)13-10-12(20)11-19(13)15(21)14(18)17(2)7-5-6-8-17/h12-14,20H,3-11,18H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyCAIXLOMONJHHGZ-HZSPNIEDSA-N
MW326.44 g/mol
LogP1.20
Rot. Bonds6

About butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176629244) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID176629244
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Namebutyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C1(C)CCCC1
InChIInChI=1S/C17H30N2O4/c1-3-4-9-23-16(22)13-10-12(20)11-19(13)15(21)14(18)17(2)7-5-6-8-17/h12-14,20H,3-11,18H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyCAIXLOMONJHHGZ-HZSPNIEDSA-N
XLogP1.20
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 176629151
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
ethyl (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 178018527
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 169203793
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
CID 54008050
(2S,4R)-1-(2-amino-3-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81088680
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate
CID 2236258
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
(2S,4R)-1-(2-amino-4-methoxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55259781

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176629244) is butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C1(C)CCCC1.
What is the InChIKey of butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CAIXLOMONJHHGZ-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-3-4-9-23-16(22)13-10-12(20)11-19(13)15(21)14(18)17(2)7-5-6-8-17/h12-14,20H,3-11,18H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176629244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).