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

C20H22ClNO6 — CID 118058127

IUPACbenzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate
SMILESO=C(N[C@H](CO)C(O)c1ccc(OC2COC2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C20H22ClNO6/c21-16-8-14(6-7-18(16)28-15-11-26-12-15)19(24)17(9-23)22-20(25)27-10-13-4-2-1-3-5-13/h1-8,15,17,19,23-24H,9-12H2,(H,22,25)/t17-,19?/m1/s1
InChIKeyUSBBOOFZLISWSI-DUSLRRAJSA-N
MW407.85 g/mol
LogP2.44
Rot. Bonds8

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

benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate (PubChem CID 118058127) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate
PubChem CID118058127
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Namebenzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate
SMILESO=C(N[C@H](CO)C(O)c1ccc(OC2COC2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C20H22ClNO6/c21-16-8-14(6-7-18(16)28-15-11-26-12-15)19(24)17(9-23)22-20(25)27-10-13-4-2-1-3-5-13/h1-8,15,17,19,23-24H,9-12H2,(H,22,25)/t17-,19?/m1/s1
InChIKeyUSBBOOFZLISWSI-DUSLRRAJSA-N
XLogP2.44
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 118058117
benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 22905759
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
(2S,3R)-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxy-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 11429645
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate
CID 118058312

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate (CID 118058127) is benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate is O=C(N[C@H](CO)C(O)c1ccc(OC2COC2)c(Cl)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate?
The InChIKey is USBBOOFZLISWSI-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H22ClNO6/c21-16-8-14(6-7-18(16)28-15-11-26-12-15)19(24)17(9-23)22-20(25)27-10-13-4-2-1-3-5-13/h1-8,15,17,19,23-24H,9-12H2,(H,22,25)/t17-,19?/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate?
benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate has a molecular weight of 407.85 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1,3-dihydroxypropan-2-yl]carbamate is sourced from PubChem (CID 118058127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).