trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate

C15H25NO3 — CID 123322148

IUPACtrans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1CCC[C@H]1C(=O)OC
InChIInChI=1S/C15H25NO3/c1-4-5-6-7-11-16(2)14(17)12-9-8-10-13(12)15(18)19-3/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyUGAAVAKVSFAGQK-CHWSQXEVSA-N
MW267.37 g/mol
LogP2.39
Rot. Bonds7

About trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate (PubChem CID 123322148) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate
PubChem CID123322148
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametrans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1CCC[C@H]1C(=O)OC
InChIInChI=1S/C15H25NO3/c1-4-5-6-7-11-16(2)14(17)12-9-8-10-13(12)15(18)19-3/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1
InChIKeyUGAAVAKVSFAGQK-CHWSQXEVSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3295965
3-(4-Methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73132239
(1R,3R,4S)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 131842031
Methyl 3-(diethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12873886
2-[Hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 66819924
2-[Hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 68234519
Methyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylate
CID 126657829
Methyl 4-methyl-2-[methyl(pentyl)carbamoyl]cyclopentane-1-carboxylate
CID 129055705
Methyl 2-[methyl(pentyl)carbamoyl]cyclopentane-1-carboxylate
CID 129055706
Methyl 2-(hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylate
CID 130305899
Methyl 2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate
CID 132064850
(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 135191833

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate (CID 123322148) is trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1CCC[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate?
The InChIKey is UGAAVAKVSFAGQK-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-5-6-7-11-16(2)14(17)12-9-8-10-13(12)15(18)19-3/h4,12-13H,1,5-11H2,2-3H3/t12-,13-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[hex-5-enyl(methyl)carbamoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 123322148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).