(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate

C14H26N2O4 — CID 71121343

IUPAC(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate
SMILESCC(C)NC(=O)NCCC(=O)OCC1CCCC(O)C1
InChIInChI=1S/C14H26N2O4/c1-10(2)16-14(19)15-7-6-13(18)20-9-11-4-3-5-12(17)8-11/h10-12,17H,3-9H2,1-2H3,(H2,15,16,19)
InChIKeyXHUBNCVUHVVHDV-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.18
Rot. Bonds6

About (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate

(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate (PubChem CID 71121343) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate.

Molecular Properties

Compound Name(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate
PubChem CID71121343
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate
SMILESCC(C)NC(=O)NCCC(=O)OCC1CCCC(O)C1
InChIInChI=1S/C14H26N2O4/c1-10(2)16-14(19)15-7-6-13(18)20-9-11-4-3-5-12(17)8-11/h10-12,17H,3-9H2,1-2H3,(H2,15,16,19)
InChIKeyXHUBNCVUHVVHDV-UHFFFAOYSA-N
XLogP1.18
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxycyclohexyl)methyl propanoate
CID 89020573
(3-hydroxycyclohexyl)methyl 6,6-dimethylheptanoate
CID 118214260
N-[(3-hydroxycyclohexyl)methyl]-3-(propan-2-ylamino)propanamide
CID 114148146
1-(cyclopentylmethyl)-3-propan-2-ylurea
CID 84521639
1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate
CID 88543548
3-(butan-2-yloxymethyl)cyclohexan-1-ol
CID 89198411
ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
CID 159851625
5-amino-N-[(3-hydroxycyclohexyl)methyl]hexanamide
CID 114148164
(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
CID 89208121
2-bromo-N-[(3-hydroxycyclohexyl)methyl]propanamide
CID 106128023
1-(2-aminoethyl)-3-propan-2-ylurea
CID 13030915
1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate
CID 89208135

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate?
The IUPAC name of (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate (CID 71121343) is (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate.
What is the SMILES notation for (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate?
The canonical SMILES for (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate is CC(C)NC(=O)NCCC(=O)OCC1CCCC(O)C1.
What is the InChIKey of (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate?
The InChIKey is XHUBNCVUHVVHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-10(2)16-14(19)15-7-6-13(18)20-9-11-4-3-5-12(17)8-11/h10-12,17H,3-9H2,1-2H3,(H2,15,16,19).
What are the key properties of (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate?
(3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate has a molecular weight of 286.37 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclohexyl)methyl 3-(propan-2-ylcarbamoylamino)propanoate is sourced from PubChem (CID 71121343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).