tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate

C18H27ClN2O4 — CID 69410725

IUPACtert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CCN1CC(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(23)20-14(12-22)8-9-21-10-16(11-21)24-15-6-4-13(19)5-7-15/h4-7,14,16,22H,8-12H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyUCKQIVORCCWBRB-AWEZNQCLSA-N
MW370.88 g/mol
LogP2.68
Rot. Bonds7

About tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate (PubChem CID 69410725) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate
PubChem CID69410725
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Nametert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CCN1CC(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(23)20-14(12-22)8-9-21-10-16(11-21)24-15-6-4-13(19)5-7-15/h4-7,14,16,22H,8-12H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyUCKQIVORCCWBRB-AWEZNQCLSA-N
XLogP2.68
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-4-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]-1-hydroxybutan-2-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69358202
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669
3-(4-chlorophenoxy)-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide
CID 23558789
4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid
CID 91209214
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate (CID 69410725) is tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)CCN1CC(Oc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate?
The InChIKey is UCKQIVORCCWBRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(23)20-14(12-22)8-9-21-10-16(11-21)24-15-6-4-13(19)5-7-15/h4-7,14,16,22H,8-12H2,1-3H3,(H,20,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate has a molecular weight of 370.88 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 69410725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).