methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate

C24H30NO3P — CID 102044114

IUPACmethyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@@H](CC1CCCCC1)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30NO3P/c1-19(24(26)28-2)23(18-20-12-6-3-7-13-20)25-29(27,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h4-5,8-11,14-17,20,23H,1,3,6-7,12-13,18H2,2H3,(H,25,27)/t23-/m1/s1
InChIKeyGFUVWVMZZIIGDC-HSZRJFAPSA-N
MW411.48 g/mol
LogP4.57
Rot. Bonds8

About methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate

methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate (PubChem CID 102044114) has the molecular formula C24H30NO3P and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate
PubChem CID102044114
Molecular FormulaC24H30NO3P
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Namemethyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate
SMILESC=C(C(=O)OC)[C@@H](CC1CCCCC1)NP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30NO3P/c1-19(24(26)28-2)23(18-20-12-6-3-7-13-20)25-29(27,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h4-5,8-11,14-17,20,23H,1,3,6-7,12-13,18H2,2H3,(H,25,27)/t23-/m1/s1
InChIKeyGFUVWVMZZIIGDC-HSZRJFAPSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-cyclohexyl-N-diphenylphosphorylpentan-2-amine
CID 134926251
(2S)-1-cyclopentyl-N-diphenylphosphorylhexan-2-amine
CID 134983888
methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate
CID 11407198
(2R,3R)-3-cyclohexyl-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
CID 102187904
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
methyl 2-benzhydrylprop-2-enoate
CID 67016942
N-[3-cyclohexyl-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 134996985
[2-cyclohexyl-1-(phenylmethoxycarbonylamino)ethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 70426731
[(3S)-4-cyclohexyl-2-oxo-3-(tritylamino)butyl]phosphonic acid
CID 70082757
(4-cyclohexyl-3-methyl-2-oxobutyl) benzenesulfonate
CID 13192838
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate?
The IUPAC name of methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate (CID 102044114) is methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate.
What is the SMILES notation for methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate?
The canonical SMILES for methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate is C=C(C(=O)OC)[C@@H](CC1CCCCC1)NP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate?
The InChIKey is GFUVWVMZZIIGDC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30NO3P/c1-19(24(26)28-2)23(18-20-12-6-3-7-13-20)25-29(27,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h4-5,8-11,14-17,20,23H,1,3,6-7,12-13,18H2,2H3,(H,25,27)/t23-/m1/s1.
What are the key properties of methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate?
methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate has a molecular weight of 411.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate is sourced from PubChem (CID 102044114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).