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

C14H24NO4- — CID 7316354

IUPACtrans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate
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)/p-1/t11-,12-/m0/s1
InChIKeyZGEOGSUUCJLJRE-RYUDHWBXSA-M
MW270.35 g/mol
LogP0.47
Rot. Bonds7

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

trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 7316354) has the molecular formula C14H24NO4- and a molecular weight of 270.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID7316354
Molecular FormulaC14H24NO4-
Molecular Weight270.35 g/mol
Exact Mass270.17
IUPAC Nametrans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate
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)/p-1/t11-,12-/m0/s1
InChIKeyZGEOGSUUCJLJRE-RYUDHWBXSA-M
XLogP0.47
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide
CID 46994442
trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate
CID 7299891
2-methyl-N-(4-propan-2-yloxybutyl)piperidine-3-carboxamide
CID 114137522
N'-cyclododecyl-N-(3-propan-2-yloxypropyl)oxamide
CID 108517389
4-ethyl-2-(3-propan-2-yloxypropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511517
cis-(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6927821
(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide
CID 114137023
4-amino-N-(4-propan-2-yloxybutyl)cyclohexane-1-carboxamide
CID 114137006
(4R)-2-oxo-N-(3-propan-2-yloxypropyl)imidazolidine-4-carboxamide
CID 97085402
trans-(1S,2S)-2-(3-phenylpropylcarbamoyl)cyclohexane-1-carboxylate
CID 2165135
2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 154136601

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate (CID 7316354) is trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate 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-carboxylate?
The InChIKey is ZGEOGSUUCJLJRE-RYUDHWBXSA-M. 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)/p-1/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate?
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7316354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).