[(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid

C30H36N2O3 — CID 67315370

IUPAC[(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid
SMILESC[C@@H](c1ccc(C(O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C30H36N2O3/c1-21(32(29(34)35)30(2,3)4)22-15-17-25(18-16-22)28(33)26-19-31(20-26)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-28,33H,19-20H2,1-4H3,(H,34,35)/t21-,28?/m0/s1
InChIKeyHLLIEKKCDNJDDP-QDLLFRBVSA-N
MW472.63 g/mol
LogP6.28
Rot. Bonds7

About [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid

[(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid (PubChem CID 67315370) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid
PubChem CID67315370
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name[(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid
SMILESC[C@@H](c1ccc(C(O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C30H36N2O3/c1-21(32(29(34)35)30(2,3)4)22-15-17-25(18-16-22)28(33)26-19-31(20-26)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-28,33H,19-20H2,1-4H3,(H,34,35)/t21-,28?/m0/s1
InChIKeyHLLIEKKCDNJDDP-QDLLFRBVSA-N
XLogP6.28
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 67404412
tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid
CID 67314153
(1-benzhydrylazetidin-3-yl)-cyclopropylcarbamic acid
CID 69107586
[(1S)-1-[4-[2-[benzyl(methyl)amino]acetyl]phenyl]ethyl]-tert-butylcarbamic acid
CID 67313911
2-[1-[furan-2-yl(phenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684710
tert-butyl-[(2R)-1-oxo-1-phenylpropan-2-yl]carbamic acid
CID 118294491
1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
CID 170429929
tert-butyl-[(1S)-1-[4-[(2-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]phenyl]ethyl]carbamic acid
CID 67314202
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
3-methyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 162572290
1-benzhydryl-N-methoxy-N-methylazetidine-3-carboxamide
CID 22506711
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid (CID 67315370) is [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid is C[C@@H](c1ccc(C(O)C2CN(C(c3ccccc3)c3ccccc3)C2)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid?
The InChIKey is HLLIEKKCDNJDDP-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-21(32(29(34)35)30(2,3)4)22-15-17-25(18-16-22)28(33)26-19-31(20-26)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,21,26-28,33H,19-20H2,1-4H3,(H,34,35)/t21-,28?/m0/s1.
What are the key properties of [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid?
[(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid has a molecular weight of 472.63 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(1-benzhydrylazetidin-3-yl)-hydroxymethyl]phenyl]ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67315370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).