methyl 2-(cycloheptanecarbonylamino)propanoate

C12H21NO3 — CID 55208947

IUPACmethyl 2-(cycloheptanecarbonylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)C1CCCCCC1
InChIInChI=1S/C12H21NO3/c1-9(12(15)16-2)13-11(14)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyPTXACJNQHJPRPF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.63
Rot. Bonds3

About methyl 2-(cycloheptanecarbonylamino)propanoate

methyl 2-(cycloheptanecarbonylamino)propanoate (PubChem CID 55208947) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-(cycloheptanecarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(cycloheptanecarbonylamino)propanoate
PubChem CID55208947
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-(cycloheptanecarbonylamino)propanoate
SMILESCOC(=O)C(C)NC(=O)C1CCCCCC1
InChIInChI=1S/C12H21NO3/c1-9(12(15)16-2)13-11(14)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyPTXACJNQHJPRPF-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 2476646
propan-2-yl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 94867461
N-[(2R)-1-(methoxyamino)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94646380
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300
methyl 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoate
CID 79527045
methyl (2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]propanoate
CID 113257909
pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 20836661
methyl 2-[(3-aminocyclopentanecarbonyl)amino]propanoate;hydrochloride
CID 119726434
methyl 3-amino-2-(cyclohexanecarbonylamino)propanoate
CID 166727828
methyl (2S)-2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]propanoate
CID 120985037
heptyl 2-(cyclohexanecarbonylamino)propanoate
CID 6420545
molecular hydrogen;N-propan-2-ylcyclohexanecarboxamide
CID 165395427

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cycloheptanecarbonylamino)propanoate?
The IUPAC name of methyl 2-(cycloheptanecarbonylamino)propanoate (CID 55208947) is methyl 2-(cycloheptanecarbonylamino)propanoate.
What is the SMILES notation for methyl 2-(cycloheptanecarbonylamino)propanoate?
The canonical SMILES for methyl 2-(cycloheptanecarbonylamino)propanoate is COC(=O)C(C)NC(=O)C1CCCCCC1.
What is the InChIKey of methyl 2-(cycloheptanecarbonylamino)propanoate?
The InChIKey is PTXACJNQHJPRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(12(15)16-2)13-11(14)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-(cycloheptanecarbonylamino)propanoate?
methyl 2-(cycloheptanecarbonylamino)propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cycloheptanecarbonylamino)propanoate is sourced from PubChem (CID 55208947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).