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

C13H21NO4 — CID 59833565

IUPAC(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC[C@]1(C(=O)O)C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-13(10(15)16)7-6-9(8-13)14-11(17)18-12(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1
InChIKeyGOZRINKFPCQNSL-RNCFNFMXSA-N
MW255.31 g/mol
LogP2.32
Rot. Bonds3

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

(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 59833565) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID59833565
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC[C@]1(C(=O)O)C=C[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-13(10(15)16)7-6-9(8-13)14-11(17)18-12(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1
InChIKeyGOZRINKFPCQNSL-RNCFNFMXSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 91827558
tert-butyl N-[(1S,4R)-4-(2-hydroxypropan-2-yl)-4-methylcyclopent-2-en-1-yl]carbamate
CID 90997198
ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 24808704
(1S,4S)-1-(2-methoxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
CID 68932888
tert-butyl N-[(1S,4R)-4-(ethoxymethyl)cyclopent-2-en-1-yl]carbamate
CID 141129683
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-[(1R,4R)-4-(2-hydroxyethyl)cyclopent-2-en-1-yl]carbamate
CID 102483030
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
tert-butyl N-[4-(benzylamino)cyclohex-2-en-1-yl]carbamate
CID 130003473

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid (CID 59833565) is (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid is CC[C@]1(C(=O)O)C=C[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GOZRINKFPCQNSL-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-13(10(15)16)7-6-9(8-13)14-11(17)18-12(2,3)4/h6-7,9H,5,8H2,1-4H3,(H,14,17)(H,15,16)/t9-,13+/m1/s1.
What are the key properties of (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid?
(1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 59833565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).