4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid

C21H34N2O6 — CID 154976396

IUPAC4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1)C(=O)O
InChIInChI=1S/C21H34N2O6/c1-14(19(24)25)11-12-29-21(27)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-20(26)28-2/h15-18H,1,3-13H2,2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyWTOPNOCAYZMWDF-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.61
Rot. Bonds8

About 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid

4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid (PubChem CID 154976396) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
PubChem CID154976396
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Name4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1)C(=O)O
InChIInChI=1S/C21H34N2O6/c1-14(19(24)25)11-12-29-21(27)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-20(26)28-2/h15-18H,1,3-13H2,2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyWTOPNOCAYZMWDF-UHFFFAOYSA-N
XLogP3.61
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 129070830
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
methyl N-[4-(cyclohexylmethyl)cyclohexyl]carbamate
CID 54392444
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
methyl N-[4-(2,2-dimethylpropyl)cyclohexyl]carbamate
CID 168760317
methyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate
CID 20642197
4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
CID 159322941
[4-(propoxycarbonylamino)cyclohexyl]carbamic acid
CID 139823141
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
[4-[[4-[[4-[[4-(prop-2-enoyloxymethyl)cyclohexyl]methoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl prop-2-enoate
CID 89212123
methyl N-[4-[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 144980876
methyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653640

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid?
The IUPAC name of 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid (CID 154976396) is 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid is C=C(CCOC(=O)NC1CCC(CC2CCC(NC(=O)OC)CC2)CC1)C(=O)O.
What is the InChIKey of 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid?
The InChIKey is WTOPNOCAYZMWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-14(19(24)25)11-12-29-21(27)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-20(26)28-2/h15-18H,1,3-13H2,2H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid?
4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid has a molecular weight of 410.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(methoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxy]-2-methylidenebutanoic acid is sourced from PubChem (CID 154976396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).