trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate

C15H26NO4- — CID 7299891

IUPACtrans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate
SMILESCCCCOCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H27NO4/c1-2-3-10-20-11-6-9-16-14(17)12-7-4-5-8-13(12)15(18)19/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1
InChIKeyPRYUCOXAVFBUKT-STQMWFEESA-M
MW284.38 g/mol
LogP0.87
Rot. Bonds9

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

trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 7299891) has the molecular formula C15H26NO4- and a molecular weight of 284.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID7299891
Molecular FormulaC15H26NO4-
Molecular Weight284.38 g/mol
Exact Mass284.19
IUPAC Nametrans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate
SMILESCCCCOCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H27NO4/c1-2-3-10-20-11-6-9-16-14(17)12-7-4-5-8-13(12)15(18)19/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1
InChIKeyPRYUCOXAVFBUKT-STQMWFEESA-M
XLogP0.87
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.87
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

2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 154136601
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate
CID 7316354
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
N-(3-butoxypropyl)-2-cyclopentylacetamide
CID 78785153
2-(2-butoxyethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61171060
N-(3-butoxypropyl)-2-(cyclopentylamino)acetamide
CID 113219331
(3R)-N-(3-butoxypropyl)piperidine-3-carboxamide
CID 113481104
2-[3-(2-methoxyethoxy)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974582
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
2-amino-N-[3-(2-hydroxyethoxy)propyl]cycloheptane-1-carboxamide
CID 106310524
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
2-amino-N-[4-(2-methoxyethoxy)butyl]cyclohexane-1-carboxamide
CID 115738981

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate (CID 7299891) is trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate is CCCCOCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-].
What is the InChIKey of trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate?
The InChIKey is PRYUCOXAVFBUKT-STQMWFEESA-M. The full InChI is InChI=1S/C15H27NO4/c1-2-3-10-20-11-6-9-16-14(17)12-7-4-5-8-13(12)15(18)19/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate?
trans-(1S,2S)-2-(3-butoxypropylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 0.87, 9 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-butoxypropylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7299891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).