2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid

C17H32N2O4 — CID 155121150

IUPAC2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O4/c1-5-6-7-8-9-14(15(20)21)19-11-10-13(12-19)18-16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,18,22)(H,20,21)/t13-,14?/m0/s1
InChIKeyXGBAGFLAIMWWSJ-LSLKUGRBSA-N
MW328.45 g/mol
LogP3.01
Rot. Bonds8

About 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid

2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid (PubChem CID 155121150) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid
PubChem CID155121150
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid
SMILESCCCCCCC(C(=O)O)N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O4/c1-5-6-7-8-9-14(15(20)21)19-11-10-13(12-19)18-16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,18,22)(H,20,21)/t13-,14?/m0/s1
InChIKeyXGBAGFLAIMWWSJ-LSLKUGRBSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
tert-butyl N-[(3S)-6-oxo-1-pentadecylpiperidin-3-yl]carbamate
CID 167356860
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-[3-(heptan-2-ylamino)cyclopentyl]carbamate
CID 79462216
(2R)-2-(1H-indol-2-yl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 99936285
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 59424157
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104
tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
(2R)-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-thiophen-3-ylacetic acid
CID 124928954

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid?
The IUPAC name of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid (CID 155121150) is 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid.
What is the SMILES notation for 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid?
The canonical SMILES for 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid is CCCCCCC(C(=O)O)N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid?
The InChIKey is XGBAGFLAIMWWSJ-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-5-6-7-8-9-14(15(20)21)19-11-10-13(12-19)18-16(22)23-17(2,3)4/h13-14H,5-12H2,1-4H3,(H,18,22)(H,20,21)/t13-,14?/m0/s1.
What are the key properties of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid?
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid has a molecular weight of 328.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]octanoic acid is sourced from PubChem (CID 155121150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).