tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate

C33H39NO4 — CID 101498028

IUPACtert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1CC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H39NO4/c1-33(2,3)38-31(35)29-21-28(29)19-20-30(32(36)37-24-27-17-11-6-12-18-27)34(22-25-13-7-4-8-14-25)23-26-15-9-5-10-16-26/h4-18,28-30H,19-24H2,1-3H3/t28?,29?,30-/m0/s1
InChIKeyCMEJBBAQWIXXGK-DSNFFHCTSA-N
MW513.68 g/mol
LogP6.56
Rot. Bonds12

About tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate

tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate (PubChem CID 101498028) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate
PubChem CID101498028
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Nametert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1CC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H39NO4/c1-33(2,3)38-31(35)29-21-28(29)19-20-30(32(36)37-24-27-17-11-6-12-18-27)34(22-25-13-7-4-8-14-25)23-26-15-9-5-10-16-26/h4-18,28-30H,19-24H2,1-3H3/t28?,29?,30-/m0/s1
InChIKeyCMEJBBAQWIXXGK-DSNFFHCTSA-N
XLogP6.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
methyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
CID 118437564
methyl (4S)-2-[3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]-1,3-dioxolane-4-carboxylate
CID 118437565
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
tert-butyl (1R,2S,3R)-2-(dibenzylamino)-3-methylcyclopentane-1-carboxylate
CID 11360978
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
CID 142258750
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate (CID 101498028) is tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1CC1CC[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate?
The InChIKey is CMEJBBAQWIXXGK-DSNFFHCTSA-N. The full InChI is InChI=1S/C33H39NO4/c1-33(2,3)38-31(35)29-21-28(29)19-20-30(32(36)37-24-27-17-11-6-12-18-27)34(22-25-13-7-4-8-14-25)23-26-15-9-5-10-16-26/h4-18,28-30H,19-24H2,1-3H3/t28?,29?,30-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate?
tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate has a molecular weight of 513.68 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-(dibenzylamino)-4-oxo-4-phenylmethoxybutyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 101498028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).