(1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid

C15H25NO5 — CID 68932888

IUPAC(1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)C=C1C
InChIInChI=1S/C15H25NO5/c1-10-8-11(16-13(19)21-14(2,3)4)9-15(10,12(17)18)6-7-20-5/h8,11H,6-7,9H2,1-5H3,(H,16,19)(H,17,18)/t11-,15-/m1/s1
InChIKeyBABMIIIFWARJFD-IAQYHMDHSA-N
MW299.37 g/mol
LogP2.34
Rot. Bonds5

About (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid

(1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 68932888) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID68932888
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name(1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)C=C1C
InChIInChI=1S/C15H25NO5/c1-10-8-11(16-13(19)21-14(2,3)4)9-15(10,12(17)18)6-7-20-5/h8,11H,6-7,9H2,1-5H3,(H,16,19)(H,17,18)/t11-,15-/m1/s1
InChIKeyBABMIIIFWARJFD-IAQYHMDHSA-N
XLogP2.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.34
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

(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
CID 59833565
tert-butyl N-[4-(2-methoxyethoxyamino)cyclohexyl]carbamate
CID 82715215
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
tert-butyl N-[(1R)-3-cyanocyclopent-2-en-1-yl]carbamate
CID 118685831
tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate
CID 139419498
tert-butyl N-(3-isocyanocyclopent-2-en-1-yl)carbamate
CID 123304460
[(4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamic acid
CID 69017536
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
CID 67252878
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid (CID 68932888) is (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid is COCC[C@@]1(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)C=C1C.
What is the InChIKey of (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is BABMIIIFWARJFD-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H25NO5/c1-10-8-11(16-13(19)21-14(2,3)4)9-15(10,12(17)18)6-7-20-5/h8,11H,6-7,9H2,1-5H3,(H,16,19)(H,17,18)/t11-,15-/m1/s1.
What are the key properties of (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
(1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 68932888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).