tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate

C34H42NO8P — CID 102325406

IUPACtert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate
SMILESC=CC[C@H](CCCOCc1ccc(OC)cc1)N(C(=C)OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H42NO8P/c1-7-15-29(16-14-25-39-26-28-21-23-30(38-6)24-22-28)35(33(36)40-34(3,4)5)27(2)41-44(37,42-31-17-10-8-11-18-31)43-32-19-12-9-13-20-32/h7-13,17-24,29H,1-2,14-16,25-26H2,3-6H3/t29-/m1/s1
InChIKeyLRIPTLTZNACILB-GDLZYMKVSA-N
MW623.68 g/mol
LogP8.93
Rot. Bonds17

About tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate

tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate (PubChem CID 102325406) has the molecular formula C34H42NO8P and a molecular weight of 623.68 g/mol. Its IUPAC name is tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate
PubChem CID102325406
Molecular FormulaC34H42NO8P
Molecular Weight623.68 g/mol
Exact Mass623.26
IUPAC Nametert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate
SMILESC=CC[C@H](CCCOCc1ccc(OC)cc1)N(C(=C)OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H42NO8P/c1-7-15-29(16-14-25-39-26-28-21-23-30(38-6)24-22-28)35(33(36)40-34(3,4)5)27(2)41-44(37,42-31-17-10-8-11-18-31)43-32-19-12-9-13-20-32/h7-13,17-24,29H,1-2,14-16,25-26H2,3-6H3/t29-/m1/s1
InChIKeyLRIPTLTZNACILB-GDLZYMKVSA-N
XLogP8.93
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-(4-methoxyphenyl)carbamate
CID 102422207
benzyl N-[(4R)-7-phenylmethoxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 11025634
tert-butyl N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-[(1R)-1-phenylbut-3-enyl]carbamate
CID 101155768
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate
CID 158981028
(2R,3S)-6-[(4-methoxyphenyl)methoxy]-3-methyl-3-prop-2-enoxyhexane-1,2-diol
CID 71606468
benzyl N-[(4R)-7-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45102918
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
[(3R,4R)-4-[(4-methoxyphenyl)methoxy]hept-6-en-3-yl] (2S)-2,4-bis(phenylmethoxy)butanoate
CID 11478142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate (CID 102325406) is tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate is C=CC[C@H](CCCOCc1ccc(OC)cc1)N(C(=C)OP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
The InChIKey is LRIPTLTZNACILB-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H42NO8P/c1-7-15-29(16-14-25-39-26-28-21-23-30(38-6)24-22-28)35(33(36)40-34(3,4)5)27(2)41-44(37,42-31-17-10-8-11-18-31)43-32-19-12-9-13-20-32/h7-13,17-24,29H,1-2,14-16,25-26H2,3-6H3/t29-/m1/s1.
What are the key properties of tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate?
tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate has a molecular weight of 623.68 g/mol, XLogP of 8.93, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-diphenoxyphosphoryloxyethenyl)-N-[(4S)-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]carbamate is sourced from PubChem (CID 102325406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).