benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate

C23H27ClN2O5 — CID 118058510

IUPACbenzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
SMILESO=C(N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2COC2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C23H27ClN2O5/c24-19-11-17(7-8-21(19)31-18-14-29-15-18)22(27)20(12-26-9-4-10-26)25-23(28)30-13-16-5-2-1-3-6-16/h1-3,5-8,11,18,20,22,27H,4,9-10,12-15H2,(H,25,28)/t20-,22-/m1/s1
InChIKeyBTWLKGSJKFPCJD-IFMALSPDSA-N
MW446.93 g/mol
LogP3.15
Rot. Bonds9

About benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate

benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate (PubChem CID 118058510) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
PubChem CID118058510
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Namebenzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
SMILESO=C(N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2COC2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C23H27ClN2O5/c24-19-11-17(7-8-21(19)31-18-14-29-15-18)22(27)20(12-26-9-4-10-26)25-23(28)30-13-16-5-2-1-3-6-16/h1-3,5-8,11,18,20,22,27H,4,9-10,12-15H2,(H,25,28)/t20-,22-/m1/s1
InChIKeyBTWLKGSJKFPCJD-IFMALSPDSA-N
XLogP3.15
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate
CID 118058127
[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 118058117
benzyl N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)propan-2-yl]carbamate
CID 59530973
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide
CID 123682110
(1R,2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-4-naphthalen-2-yl-2-oxobutanamide;4-naphthalen-2-yl-2-oxobutanoic acid;hydroiodide
CID 157435446
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125
N-[(1R,2R)-1-[3-chloro-4-(oxan-4-yloxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 122555753
(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane
CID 159066949
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 54510038
(3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058267

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate (CID 118058510) is benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate is O=C(N[C@H](CN1CCC1)[C@H](O)c1ccc(OC2COC2)c(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate?
The InChIKey is BTWLKGSJKFPCJD-IFMALSPDSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c24-19-11-17(7-8-21(19)31-18-14-29-15-18)22(27)20(12-26-9-4-10-26)25-23(28)30-13-16-5-2-1-3-6-16/h1-3,5-8,11,18,20,22,27H,4,9-10,12-15H2,(H,25,28)/t20-,22-/m1/s1.
What are the key properties of benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate?
benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate has a molecular weight of 446.93 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 118058510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).