tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate

C30H34N2O3 — CID 131729015

IUPACtert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C30H34N2O3/c1-21(31-29(34)35-30(2,3)4)22-15-17-25(18-16-22)28(33)26-19-32(20-26)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-27H,19-20H2,1-4H3,(H,31,34)/t21-/m0/s1
InChIKeyDUACKQLMIFEPQB-NRFANRHFSA-N
MW470.61 g/mol
LogP6.18
Rot. Bonds7

About tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate (PubChem CID 131729015) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate
PubChem CID131729015
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Nametert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C30H34N2O3/c1-21(31-29(34)35-30(2,3)4)22-15-17-25(18-16-22)28(33)26-19-32(20-26)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-27H,19-20H2,1-4H3,(H,31,34)/t21-/m0/s1
InChIKeyDUACKQLMIFEPQB-NRFANRHFSA-N
XLogP6.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium
CID 123731050
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
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tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 86618646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate (CID 131729015) is tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate?
The InChIKey is DUACKQLMIFEPQB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-21(31-29(34)35-30(2,3)4)22-15-17-25(18-16-22)28(33)26-19-32(20-26)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-27H,19-20H2,1-4H3,(H,31,34)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate has a molecular weight of 470.61 g/mol, XLogP of 6.18, 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-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 131729015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).