methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate

C12H21N3O4 — CID 18943669

IUPACmethyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(NC(=O)NNC=O)CC1
InChIInChI=1S/C12H21N3O4/c1-19-11(17)7-4-9-2-5-10(6-3-9)14-12(18)15-13-8-16/h8-10H,2-7H2,1H3,(H,13,16)(H2,14,15,18)
InChIKeyIJKYDNQACZEHLH-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.46
Rot. Bonds6

About methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate

methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate (PubChem CID 18943669) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate
PubChem CID18943669
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Namemethyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(NC(=O)NNC=O)CC1
InChIInChI=1S/C12H21N3O4/c1-19-11(17)7-4-9-2-5-10(6-3-9)14-12(18)15-13-8-16/h8-10H,2-7H2,1H3,(H,13,16)(H2,14,15,18)
InChIKeyIJKYDNQACZEHLH-UHFFFAOYSA-N
XLogP0.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(formamidocarbamoylamino)cyclohexane-1-carboxylate
CID 70075440
2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
CID 67719383
methyl 3-[4-(2,2-diethoxyethylamino)cyclohexyl]propanoate
CID 15816910
methyl 3-(2-cyclopropylethoxy)propanoate
CID 106199265
methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 6-(cyclopentylamino)-6-oxohexanoate
CID 162372122
methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate
CID 144980905
methyl N-(cyclopropylcarbamoylamino)carbamate
CID 131203587
methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride
CID 67844736
methyl 3-[(3S,6R)-6-methylpiperidin-3-yl]propanoate
CID 155820793
methyl 8-[4-(2-methoxy-2-oxoethyl)cyclohexyl]octanoate
CID 4068552
methyl 2-(2-cyclopentylethylamino)acetate
CID 60919844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate (CID 18943669) is methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate is COC(=O)CCC1CCC(NC(=O)NNC=O)CC1.
What is the InChIKey of methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate?
The InChIKey is IJKYDNQACZEHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-19-11(17)7-4-9-2-5-10(6-3-9)14-12(18)15-13-8-16/h8-10H,2-7H2,1H3,(H,13,16)(H2,14,15,18).
What are the key properties of methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate?
methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate has a molecular weight of 271.32 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(formamidocarbamoylamino)cyclohexyl]propanoate is sourced from PubChem (CID 18943669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).