tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate

C36H45NO5 — CID 134847061

IUPACtert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate
SMILESC=CCCN(C(=O)OC(C)(C)C)[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1
InChIInChI=1S/C36H45NO5/c1-6-8-24-37(35(38)42-36(3,4)5)32(28-39-25-29-18-12-9-13-19-29)34(41-27-31-22-16-11-17-23-31)33(7-2)40-26-30-20-14-10-15-21-30/h6-7,9-23,32-34H,1-2,8,24-28H2,3-5H3/t32-,33-,34-/m1/s1
InChIKeyGKDHDGWWLVIWCZ-CKOYEXALSA-N
MW571.76 g/mol
LogP7.74
Rot. Bonds17

About tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate

tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate (PubChem CID 134847061) has the molecular formula C36H45NO5 and a molecular weight of 571.76 g/mol. Its IUPAC name is tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate
PubChem CID134847061
Molecular FormulaC36H45NO5
Molecular Weight571.76 g/mol
Exact Mass571.33
IUPAC Nametert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate
SMILESC=CCCN(C(=O)OC(C)(C)C)[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1
InChIInChI=1S/C36H45NO5/c1-6-8-24-37(35(38)42-36(3,4)5)32(28-39-25-29-18-12-9-13-19-29)34(41-27-31-22-16-11-17-23-31)33(7-2)40-26-30-20-14-10-15-21-30/h6-7,9-23,32-34H,1-2,8,24-28H2,3-5H3/t32-,33-,34-/m1/s1
InChIKeyGKDHDGWWLVIWCZ-CKOYEXALSA-N
XLogP7.74
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate with MolForge

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Related Compounds

Dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
CID 2829026
benzyl N-[(1S,4R,5S)-4,5-bis(phenylmethoxy)cyclopent-2-en-1-yl]carbamate
CID 17758489
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate
CID 134866784
benzyl N-[(1R,4R,5R)-4,5-bis(phenylmethoxy)cyclopent-2-en-1-yl]carbamate
CID 134866872
benzyl N-[(3R,4R,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate
CID 134866877
(5R)-3-benzyl-4-methyl-5-phenylmethoxy-1,3-oxazinan-2-one
CID 390834
Ethyl 4,4-dimethoxy-3-(phenylmethoxy)piperidine-1-carboxylate
CID 3019743
Benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 23089603
1-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 53740243

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate (CID 134847061) is tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate is C=CCCN(C(=O)OC(C)(C)C)[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1.
What is the InChIKey of tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate?
The InChIKey is GKDHDGWWLVIWCZ-CKOYEXALSA-N. The full InChI is InChI=1S/C36H45NO5/c1-6-8-24-37(35(38)42-36(3,4)5)32(28-39-25-29-18-12-9-13-19-29)34(41-27-31-22-16-11-17-23-31)33(7-2)40-26-30-20-14-10-15-21-30/h6-7,9-23,32-34H,1-2,8,24-28H2,3-5H3/t32-,33-,34-/m1/s1.
What are the key properties of tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate?
tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate has a molecular weight of 571.76 g/mol, XLogP of 7.74, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]carbamate is sourced from PubChem (CID 134847061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).