trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid

C14H25NO4 — CID 7316355

IUPACtrans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)OCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H25NO4/c1-10(2)19-9-5-8-15-13(16)11-6-3-4-7-12(11)14(17)18/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyZGEOGSUUCJLJRE-RYUDHWBXSA-N
MW271.36 g/mol
LogP1.81
Rot. Bonds7

About trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 7316355) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID7316355
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametrans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)OCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C14H25NO4/c1-10(2)19-9-5-8-15-13(16)11-6-3-4-7-12(11)14(17)18/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyZGEOGSUUCJLJRE-RYUDHWBXSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid (CID 7316355) is trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid is CC(C)OCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZGEOGSUUCJLJRE-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)19-9-5-8-15-13(16)11-6-3-4-7-12(11)14(17)18/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7316355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).