[(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate

C18H26N2O4 — CID 175441955

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)NOC(=O)CC(c1cccnc1)C1CCCC1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)23-17(22)20-24-16(21)11-15(13-7-4-5-8-13)14-9-6-10-19-12-14/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H,20,22)
InChIKeyBLWMWRLSNAYRJI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.73
Rot. Bonds4

About [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate

[(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate (PubChem CID 175441955) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate
PubChem CID175441955
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)NOC(=O)CC(c1cccnc1)C1CCCC1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)23-17(22)20-24-16(21)11-15(13-7-4-5-8-13)14-9-6-10-19-12-14/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H,20,22)
InChIKeyBLWMWRLSNAYRJI-UHFFFAOYSA-N
XLogP3.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl (3R)-3-cyclopropyl-3-pyridin-3-ylpropanoate
CID 161388119
methyl (2S)-2-cyclopentyl-2-pyridin-3-ylacetate
CID 129395618
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
tert-butyl N-[2-(1-pyridin-3-ylethylamino)cyclopentyl]carbamate
CID 107243829
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
N-(2-cyclopentyl-2-pyridin-3-ylethyl)-2-methylpropan-1-amine
CID 82937102
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
CID 143402441
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate (CID 175441955) is [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate is CC(C)(C)OC(=O)NOC(=O)CC(c1cccnc1)C1CCCC1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate?
The InChIKey is BLWMWRLSNAYRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)23-17(22)20-24-16(21)11-15(13-7-4-5-8-13)14-9-6-10-19-12-14/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H,20,22).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate?
[(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate has a molecular weight of 334.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 175441955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).