benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate

C18H25NO3 — CID 134834963

IUPACbenzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
SMILESC=CC[C@@H]([C@@H](O)CC)N(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-4-10-16(17(20)6-3)19(13-5-2)18(21)22-14-15-11-8-7-9-12-15/h4-5,7-9,11-12,16-17,20H,1-2,6,10,13-14H2,3H3/t16-,17-/m0/s1
InChIKeySSUQYGZOFWZALF-IRXDYDNUSA-N
MW303.40 g/mol
LogP3.53
Rot. Bonds9

About benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate

benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate (PubChem CID 134834963) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
PubChem CID134834963
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namebenzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
SMILESC=CC[C@@H]([C@@H](O)CC)N(CC=C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-4-10-16(17(20)6-3)19(13-5-2)18(21)22-14-15-11-8-7-9-12-15/h4-5,7-9,11-12,16-17,20H,1-2,6,10,13-14H2,3H3/t16-,17-/m0/s1
InChIKeySSUQYGZOFWZALF-IRXDYDNUSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate (CID 134834963) is benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate is C=CC[C@@H]([C@@H](O)CC)N(CC=C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is SSUQYGZOFWZALF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-10-16(17(20)6-3)19(13-5-2)18(21)22-14-15-11-8-7-9-12-15/h4-5,7-9,11-12,16-17,20H,1-2,6,10,13-14H2,3H3/t16-,17-/m0/s1.
What are the key properties of benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate?
benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 303.40 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 134834963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).