tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate

C22H29NO4 — CID 163876641

IUPACtert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1C=CC(OCc2ccccc2)=CC1)[C@H]1CO1
InChIInChI=1S/C22H29NO4/c1-22(2,3)27-21(24)23-19(20-15-26-20)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-9,11-12,16,19-20H,10,13-15H2,1-3H3,(H,23,24)/t16?,19-,20+/m0/s1
InChIKeyPPLVICNLYJNWOC-KHMGXFTDSA-N
MW371.48 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate (PubChem CID 163876641) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate
PubChem CID163876641
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nametert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1C=CC(OCc2ccccc2)=CC1)[C@H]1CO1
InChIInChI=1S/C22H29NO4/c1-22(2,3)27-21(24)23-19(20-15-26-20)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-9,11-12,16,19-20H,10,13-15H2,1-3H3,(H,23,24)/t16?,19-,20+/m0/s1
InChIKeyPPLVICNLYJNWOC-KHMGXFTDSA-N
XLogP4.35
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate (CID 163876641) is tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1C=CC(OCc2ccccc2)=CC1)[C@H]1CO1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate?
The InChIKey is PPLVICNLYJNWOC-KHMGXFTDSA-N. The full InChI is InChI=1S/C22H29NO4/c1-22(2,3)27-21(24)23-19(20-15-26-20)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-9,11-12,16,19-20H,10,13-15H2,1-3H3,(H,23,24)/t16?,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(4-phenylmethoxycyclohexa-2,4-dien-1-yl)ethyl]carbamate is sourced from PubChem (CID 163876641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).