tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate

C24H29NO2 — CID 164671324

IUPACtert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
SMILESC[C@@H](C1CC1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO2/c1-17(18-15-16-18)21(23(26)27-24(2,3)4)25-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3/t17-,21-/m0/s1
InChIKeySFWCHWAKCRWCMJ-UWJYYQICSA-N
MW363.50 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate

tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate (PubChem CID 164671324) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
PubChem CID164671324
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
SMILESC[C@@H](C1CC1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO2/c1-17(18-15-16-18)21(23(26)27-24(2,3)4)25-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3/t17-,21-/m0/s1
InChIKeySFWCHWAKCRWCMJ-UWJYYQICSA-N
XLogP5.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 132548165
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate
CID 101259391

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate?
The IUPAC name of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate (CID 164671324) is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate is C[C@@H](C1CC1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate?
The InChIKey is SFWCHWAKCRWCMJ-UWJYYQICSA-N. The full InChI is InChI=1S/C24H29NO2/c1-17(18-15-16-18)21(23(26)27-24(2,3)4)25-22(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate?
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate has a molecular weight of 363.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate is sourced from PubChem (CID 164671324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).