heptyl 2-(cyclohexanecarbonylamino)propanoate

C17H31NO3 — CID 6420545

IUPACheptyl 2-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)C1CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-10-13-21-17(20)14(2)18-16(19)15-11-8-7-9-12-15/h14-15H,3-13H2,1-2H3,(H,18,19)
InChIKeyMQRGTWKDAZDBGC-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.59
Rot. Bonds9

About heptyl 2-(cyclohexanecarbonylamino)propanoate

heptyl 2-(cyclohexanecarbonylamino)propanoate (PubChem CID 6420545) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is heptyl 2-(cyclohexanecarbonylamino)propanoate.

Molecular Properties

Compound Nameheptyl 2-(cyclohexanecarbonylamino)propanoate
PubChem CID6420545
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameheptyl 2-(cyclohexanecarbonylamino)propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)C1CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-10-13-21-17(20)14(2)18-16(19)15-11-8-7-9-12-15/h14-15H,3-13H2,1-2H3,(H,18,19)
InChIKeyMQRGTWKDAZDBGC-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridecyl (2S)-2-(cyclopentanecarbonylamino)propanoate
CID 20836982
pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 20836661
tetradecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836864
tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836869
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
octyl 2-amino-2-cyclohexylacetate
CID 63539863
ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
CID 52517363
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
N-hexan-2-ylcyclohexanecarboxamide
CID 174494551
propan-2-yl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 94867461

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(cyclohexanecarbonylamino)propanoate?
The IUPAC name of heptyl 2-(cyclohexanecarbonylamino)propanoate (CID 6420545) is heptyl 2-(cyclohexanecarbonylamino)propanoate.
What is the SMILES notation for heptyl 2-(cyclohexanecarbonylamino)propanoate?
The canonical SMILES for heptyl 2-(cyclohexanecarbonylamino)propanoate is CCCCCCCOC(=O)C(C)NC(=O)C1CCCCC1.
What is the InChIKey of heptyl 2-(cyclohexanecarbonylamino)propanoate?
The InChIKey is MQRGTWKDAZDBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-4-5-6-10-13-21-17(20)14(2)18-16(19)15-11-8-7-9-12-15/h14-15H,3-13H2,1-2H3,(H,18,19).
What are the key properties of heptyl 2-(cyclohexanecarbonylamino)propanoate?
heptyl 2-(cyclohexanecarbonylamino)propanoate has a molecular weight of 297.44 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(cyclohexanecarbonylamino)propanoate is sourced from PubChem (CID 6420545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).