1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid

C15H26N2O4 — CID 107322462

IUPAC1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESC=C(CC)CN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C15H26N2O4/c1-6-11(2)9-17-8-7-15(10-17,12(18)19)16-13(20)21-14(3,4)5/h2,6-10H2,1,3-5H3,(H,16,20)(H,18,19)
InChIKeyHOPDPUPUZQCVIC-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.01
Rot. Bonds5

About 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid

1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 107322462) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
PubChem CID107322462
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESC=C(CC)CN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C15H26N2O4/c1-6-11(2)9-17-8-7-15(10-17,12(18)19)16-13(20)21-14(3,4)5/h2,6-10H2,1,3-5H3,(H,16,20)(H,18,19)
InChIKeyHOPDPUPUZQCVIC-UHFFFAOYSA-N
XLogP2.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322135
1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107321838
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
CID 107322319
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 177032527
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322669
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319277
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768
1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (CID 107322462) is 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is C=C(CC)CN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is HOPDPUPUZQCVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-6-11(2)9-17-8-7-15(10-17,12(18)19)16-13(20)21-14(3,4)5/h2,6-10H2,1,3-5H3,(H,16,20)(H,18,19).
What are the key properties of 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107322462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).