calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)

C32H38CaCl2N2O8 — CID 23094355

IUPACcalcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)
SMILESO=C(NCC1CCC(C(=O)[O-])CC1)OCc1cccc(Cl)c1.O=C(NCC1CCC(C(=O)[O-])CC1)OCc1cccc(Cl)c1.[Ca+2]
InChIInChI=1S/2C16H20ClNO4.Ca/c2*17-14-3-1-2-12(8-14)10-22-16(21)18-9-11-4-6-13(7-5-11)15(19)20;/h2*1-3,8,11,13H,4-7,9-10H2,(H,18,21)(H,19,20);/q;;+2/p-2
InChIKeyCWBHCSOOLWPRKU-UHFFFAOYSA-L
MW689.65 g/mol
LogP3.86
Rot. Bonds10

About calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)

calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate) (PubChem CID 23094355) has the molecular formula C32H38CaCl2N2O8 and a molecular weight of 689.65 g/mol. Its IUPAC name is calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate).

Molecular Properties

Compound Namecalcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)
PubChem CID23094355
Molecular FormulaC32H38CaCl2N2O8
Molecular Weight689.65 g/mol
Exact Mass688.16
IUPAC Namecalcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)
SMILESO=C(NCC1CCC(C(=O)[O-])CC1)OCc1cccc(Cl)c1.O=C(NCC1CCC(C(=O)[O-])CC1)OCc1cccc(Cl)c1.[Ca+2]
InChIInChI=1S/2C16H20ClNO4.Ca/c2*17-14-3-1-2-12(8-14)10-22-16(21)18-9-11-4-6-13(7-5-11)15(19)20;/h2*1-3,8,11,13H,4-7,9-10H2,(H,18,21)(H,19,20);/q;;+2/p-2
InChIKeyCWBHCSOOLWPRKU-UHFFFAOYSA-L
XLogP3.86
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
sodium 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexane-1-carboxylate
CID 69129851
benzyl N-[[4-(phenylcarbamoyl)cyclohexyl]methyl]carbamate
CID 69455097
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
(3-chlorophenyl)methyl N-(4-aminophenyl)carbamate
CID 65126577
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
N-[(3-bromocyclopentyl)methyl]-2-(3-chlorophenyl)acetamide
CID 106128298
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)?
The IUPAC name of calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate) (CID 23094355) is calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate).
What is the SMILES notation for calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)?
The canonical SMILES for calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate) is O=C(NCC1CCC(C(=O)[O-])CC1)OCc1cccc(Cl)c1.O=C(NCC1CCC(C(=O)[O-])CC1)OCc1cccc(Cl)c1.[Ca+2].
What is the InChIKey of calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)?
The InChIKey is CWBHCSOOLWPRKU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H20ClNO4.Ca/c2*17-14-3-1-2-12(8-14)10-22-16(21)18-9-11-4-6-13(7-5-11)15(19)20;/h2*1-3,8,11,13H,4-7,9-10H2,(H,18,21)(H,19,20);/q;;+2/p-2.
What are the key properties of calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate)?
calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate) has a molecular weight of 689.65 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[[(3-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylate) is sourced from PubChem (CID 23094355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).