trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid

C14H20N2O4 — CID 10731432

IUPACtrans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C1NC(=O)C(CC2CCCCC2)([C@H]2C[C@@H]2C(=O)O)N1
InChIInChI=1S/C14H20N2O4/c17-11(18)9-6-10(9)14(12(19)15-13(20)16-14)7-8-4-2-1-3-5-8/h8-10H,1-7H2,(H,17,18)(H2,15,16,19,20)/t9-,10-,14?/m0/s1
InChIKeyPSJBNXBQKCKCBS-SRQCHHPUSA-N
MW280.32 g/mol
LogP1.26
Rot. Bonds4

About trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 10731432) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
PubChem CID10731432
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nametrans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
SMILESO=C1NC(=O)C(CC2CCCCC2)([C@H]2C[C@@H]2C(=O)O)N1
InChIInChI=1S/C14H20N2O4/c17-11(18)9-6-10(9)14(12(19)15-13(20)16-14)7-8-4-2-1-3-5-8/h8-10H,1-7H2,(H,17,18)(H2,15,16,19,20)/t9-,10-,14?/m0/s1
InChIKeyPSJBNXBQKCKCBS-SRQCHHPUSA-N
XLogP1.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid (CID 10731432) is trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid is O=C1NC(=O)C(CC2CCCCC2)([C@H]2C[C@@H]2C(=O)O)N1.
What is the InChIKey of trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is PSJBNXBQKCKCBS-SRQCHHPUSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-11(18)9-6-10(9)14(12(19)15-13(20)16-14)7-8-4-2-1-3-5-8/h8-10H,1-7H2,(H,17,18)(H2,15,16,19,20)/t9-,10-,14?/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-(cyclohexylmethyl)-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10731432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).