tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate

C27H33F3N2O4 — CID 135054049

IUPACtert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate
SMILESC=C[C@H](CCCN(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C27H33F3N2O4/c1-6-21(32(24(33)27(28,29)30)22-14-16-23(35-5)17-15-22)13-10-18-31(25(34)36-26(2,3)4)19-20-11-8-7-9-12-20/h6-9,11-12,14-17,21H,1,10,13,18-19H2,2-5H3/t21-/m1/s1
InChIKeyKBGXAARUBVFOMQ-OAQYLSRUSA-N
MW506.57 g/mol
LogP6.36
Rot. Bonds10

About tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate

tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate (PubChem CID 135054049) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate
PubChem CID135054049
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Nametert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate
SMILESC=C[C@H](CCCN(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C27H33F3N2O4/c1-6-21(32(24(33)27(28,29)30)22-14-16-23(35-5)17-15-22)13-10-18-31(25(34)36-26(2,3)4)19-20-11-8-7-9-12-20/h6-9,11-12,14-17,21H,1,10,13,18-19H2,2-5H3/t21-/m1/s1
InChIKeyKBGXAARUBVFOMQ-OAQYLSRUSA-N
XLogP6.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate (CID 135054049) is tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate is C=C[C@H](CCCN(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(F)(F)F)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate?
The InChIKey is KBGXAARUBVFOMQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-6-21(32(24(33)27(28,29)30)22-14-16-23(35-5)17-15-22)13-10-18-31(25(34)36-26(2,3)4)19-20-11-8-7-9-12-20/h6-9,11-12,14-17,21H,1,10,13,18-19H2,2-5H3/t21-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate?
tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate has a molecular weight of 506.57 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)hex-5-enyl]carbamate is sourced from PubChem (CID 135054049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).