tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate

C22H36NO4P — CID 143150530

IUPACtert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCP(=O)(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C22H36NO4P/c1-22(2,3)27-21(24)23-15-10-16-28(25,18-20-13-8-5-9-14-20)26-17-19-11-6-4-7-12-19/h4,6-7,11-12,20H,5,8-10,13-18H2,1-3H3,(H,23,24)
InChIKeyZQMHMQQAKCTWOO-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.98
Rot. Bonds9

About tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate

tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate (PubChem CID 143150530) has the molecular formula C22H36NO4P and a molecular weight of 409.51 g/mol. Its IUPAC name is tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate
PubChem CID143150530
Molecular FormulaC22H36NO4P
Molecular Weight409.51 g/mol
Exact Mass409.24
IUPAC Nametert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCP(=O)(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C22H36NO4P/c1-22(2,3)27-21(24)23-15-10-16-28(25,18-20-13-8-5-9-14-20)26-17-19-11-6-4-7-12-19/h4,6-7,11-12,20H,5,8-10,13-18H2,1-3H3,(H,23,24)
InChIKeyZQMHMQQAKCTWOO-UHFFFAOYSA-N
XLogP5.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate
CID 68622142
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142089370
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
1-amino-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propan-2-ol;hydrochloride
CID 68622113
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate (CID 143150530) is tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate is CC(C)(C)OC(=O)NCCCP(=O)(CC1CCCCC1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate?
The InChIKey is ZQMHMQQAKCTWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO4P/c1-22(2,3)27-21(24)23-15-10-16-28(25,18-20-13-8-5-9-14-20)26-17-19-11-6-4-7-12-19/h4,6-7,11-12,20H,5,8-10,13-18H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate?
tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate has a molecular weight of 409.51 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate is sourced from PubChem (CID 143150530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).