chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate

C21H28ClNO6 — CID 23387569

IUPACchloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC1CCC(C(=O)OCCl)CC1
InChIInChI=1S/C21H28ClNO6/c1-14(2)18(23-21(26)27-12-15-6-4-3-5-7-15)20(25)29-17-10-8-16(9-11-17)19(24)28-13-22/h3-7,14,16-18H,8-13H2,1-2H3,(H,23,26)/t16?,17?,18-/m0/s1
InChIKeyIOUDMGPBIRDKMH-ABHNRTSZSA-N
MW425.91 g/mol
LogP3.78
Rot. Bonds8

About chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate

chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate (PubChem CID 23387569) has the molecular formula C21H28ClNO6 and a molecular weight of 425.91 g/mol. Its IUPAC name is chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namechloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate
PubChem CID23387569
Molecular FormulaC21H28ClNO6
Molecular Weight425.91 g/mol
Exact Mass425.16
IUPAC Namechloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC1CCC(C(=O)OCCl)CC1
InChIInChI=1S/C21H28ClNO6/c1-14(2)18(23-21(26)27-12-15-6-4-3-5-7-15)20(25)29-17-10-8-16(9-11-17)19(24)28-13-22/h3-7,14,16-18H,8-13H2,1-2H3,(H,23,26)/t16?,17?,18-/m0/s1
InChIKeyIOUDMGPBIRDKMH-ABHNRTSZSA-N
XLogP3.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
2-methylpropoxycarbonyl (2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 86648977
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate (CID 23387569) is chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC1CCC(C(=O)OCCl)CC1.
What is the InChIKey of chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate?
The InChIKey is IOUDMGPBIRDKMH-ABHNRTSZSA-N. The full InChI is InChI=1S/C21H28ClNO6/c1-14(2)18(23-21(26)27-12-15-6-4-3-5-7-15)20(25)29-17-10-8-16(9-11-17)19(24)28-13-22/h3-7,14,16-18H,8-13H2,1-2H3,(H,23,26)/t16?,17?,18-/m0/s1.
What are the key properties of chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate?
chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate has a molecular weight of 425.91 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 23387569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).