benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate

C24H35NO5 — CID 58351873

IUPACbenzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
SMILESCC(C)(C)OC(=O)NCC1CCC(C[C@@H](C=O)CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H35NO5/c1-24(2,3)30-23(28)25-15-19-11-9-18(10-12-19)13-21(16-26)14-22(27)29-17-20-7-5-4-6-8-20/h4-8,16,18-19,21H,9-15,17H2,1-3H3,(H,25,28)/t18?,19?,21-/m1/s1
InChIKeyWGBJUQVLNZLRRA-GZNCHQMQSA-N
MW417.55 g/mol
LogP4.66
Rot. Bonds9

About benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate

benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate (PubChem CID 58351873) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
PubChem CID58351873
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Namebenzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
SMILESCC(C)(C)OC(=O)NCC1CCC(C[C@@H](C=O)CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H35NO5/c1-24(2,3)30-23(28)25-15-19-11-9-18(10-12-19)13-21(16-26)14-22(27)29-17-20-7-5-4-6-8-20/h4-8,16,18-19,21H,9-15,17H2,1-3H3,(H,25,28)/t18?,19?,21-/m1/s1
InChIKeyWGBJUQVLNZLRRA-GZNCHQMQSA-N
XLogP4.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate
CID 58351860
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
tert-butyl N-[2-(cyclohexylmethyl)-3-oxopropyl]carbamate
CID 84730029
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
CID 10722467
benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
CID 10746340
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate?
The IUPAC name of benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate (CID 58351873) is benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate.
What is the SMILES notation for benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate?
The canonical SMILES for benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate is CC(C)(C)OC(=O)NCC1CCC(C[C@@H](C=O)CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate?
The InChIKey is WGBJUQVLNZLRRA-GZNCHQMQSA-N. The full InChI is InChI=1S/C24H35NO5/c1-24(2,3)30-23(28)25-15-19-11-9-18(10-12-19)13-21(16-26)14-22(27)29-17-20-7-5-4-6-8-20/h4-8,16,18-19,21H,9-15,17H2,1-3H3,(H,25,28)/t18?,19?,21-/m1/s1.
What are the key properties of benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate?
benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate has a molecular weight of 417.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate is sourced from PubChem (CID 58351873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).