tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one

C60H69ClN2O6P2 — CID 157338476

IUPACtert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one
SMILESC=CCCN(CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.C=CCCNC(=O)OC(C)(C)C.O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCl
InChIInChI=1S/C30H34NO3P.C21H18ClOP.C9H17NO2/c1-5-6-22-31(29(33)34-30(2,3)4)23-25(32)24-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28;22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-5-6-7-10-8(11)12-9(2,3)4/h5,7-21,24H,1,6,22-23H2,2-4H3;1-15,17H,16H2;5H,1,6-7H2,2-4H3,(H,10,11)
InChIKeyBGCRUEFXTUHODL-UHFFFAOYSA-N
MW1011.62 g/mol
LogP10.84
Rot. Bonds17

About tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one

tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one (PubChem CID 157338476) has the molecular formula C60H69ClN2O6P2 and a molecular weight of 1011.62 g/mol. Its IUPAC name is tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one.

Molecular Properties

Compound Nametert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one
PubChem CID157338476
Molecular FormulaC60H69ClN2O6P2
Molecular Weight1011.62 g/mol
Exact Mass1010.43
IUPAC Nametert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one
SMILESC=CCCN(CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.C=CCCNC(=O)OC(C)(C)C.O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCl
InChIInChI=1S/C30H34NO3P.C21H18ClOP.C9H17NO2/c1-5-6-22-31(29(33)34-30(2,3)4)23-25(32)24-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28;22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-5-6-7-10-8(11)12-9(2,3)4/h5,7-21,24H,1,6,22-23H2,2-4H3;1-15,17H,16H2;5H,1,6-7H2,2-4H3,(H,10,11)
InChIKeyBGCRUEFXTUHODL-UHFFFAOYSA-N
XLogP10.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.62
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The IUPAC name of tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one (CID 157338476) is tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one.
What is the SMILES notation for tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The canonical SMILES for tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one is C=CCCN(CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.C=CCCNC(=O)OC(C)(C)C.O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCl.
What is the InChIKey of tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
The InChIKey is BGCRUEFXTUHODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34NO3P.C21H18ClOP.C9H17NO2/c1-5-6-22-31(29(33)34-30(2,3)4)23-25(32)24-35(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28;22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-5-6-7-10-8(11)12-9(2,3)4/h5,7-21,24H,1,6,22-23H2,2-4H3;1-15,17H,16H2;5H,1,6-7H2,2-4H3,(H,10,11).
What are the key properties of tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one?
tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one has a molecular weight of 1011.62 g/mol, XLogP of 10.84, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enylcarbamate;tert-butyl N-but-3-enyl-N-[2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one is sourced from PubChem (CID 157338476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).