tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate

C27H33NO3 — CID 88544460

IUPACtert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCOCCCC1=CCC([C@H](c2ccccc2)N(CC#C)C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C27H33NO3/c1-6-19-28(26(29)31-27(3,4)5)25(23-13-9-8-10-14-23)24-17-15-22(16-18-24)12-11-21-30-20-7-2/h1-2,8-10,13-17,24-25H,11-12,18-21H2,3-5H3/t24?,25-/m0/s1
InChIKeyOFQKEQXEEZSIQX-BBMPLOMVSA-N
MW419.57 g/mol
LogP5.53
Rot. Bonds9

About tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate

tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate (PubChem CID 88544460) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate
PubChem CID88544460
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Nametert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCOCCCC1=CCC([C@H](c2ccccc2)N(CC#C)C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C27H33NO3/c1-6-19-28(26(29)31-27(3,4)5)25(23-13-9-8-10-14-23)24-17-15-22(16-18-24)12-11-21-30-20-7-2/h1-2,8-10,13-17,24-25H,11-12,18-21H2,3-5H3/t24?,25-/m0/s1
InChIKeyOFQKEQXEEZSIQX-BBMPLOMVSA-N
XLogP5.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate (CID 88544460) is tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate is C#CCOCCCC1=CCC([C@H](c2ccccc2)N(CC#C)C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate?
The InChIKey is OFQKEQXEEZSIQX-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H33NO3/c1-6-19-28(26(29)31-27(3,4)5)25(23-13-9-8-10-14-23)24-17-15-22(16-18-24)12-11-21-30-20-7-2/h1-2,8-10,13-17,24-25H,11-12,18-21H2,3-5H3/t24?,25-/m0/s1.
What are the key properties of tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate?
tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate has a molecular weight of 419.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 88544460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).