2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C27H29Cl3N4O7 — CID 98173652

IUPAC2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1cccc(O)c1)C(=O)N1CCC[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C27H29Cl3N4O7/c28-27(29,30)16-41-25(38)31-22(14-18-8-4-9-20(35)13-18)23(36)33-11-5-10-21(32-33)24(37)34-19(15-40-26(34)39)12-17-6-2-1-3-7-17/h1-4,6-9,13,19,21-22,32,35H,5,10-12,14-16H2,(H,31,38)/t19-,21+,22+/m0/s1
InChIKeyMQIMCSHOBUUJKJ-KSEOMHKRSA-N
MW627.91 g/mol
LogP3.49
Rot. Bonds8

About 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 98173652) has the molecular formula C27H29Cl3N4O7 and a molecular weight of 627.91 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID98173652
Molecular FormulaC27H29Cl3N4O7
Molecular Weight627.91 g/mol
Exact Mass626.11
IUPAC Name2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1cccc(O)c1)C(=O)N1CCC[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C27H29Cl3N4O7/c28-27(29,30)16-41-25(38)31-22(14-18-8-4-9-20(35)13-18)23(36)33-11-5-10-21(32-33)24(37)34-19(15-40-26(34)39)12-17-6-2-1-3-7-17/h1-4,6-9,13,19,21-22,32,35H,5,10-12,14-16H2,(H,31,38)/t19-,21+,22+/m0/s1
InChIKeyMQIMCSHOBUUJKJ-KSEOMHKRSA-N
XLogP3.49
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.91
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 98173652) is 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is O=C(N[C@H](Cc1cccc(O)c1)C(=O)N1CCC[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)N1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is MQIMCSHOBUUJKJ-KSEOMHKRSA-N. The full InChI is InChI=1S/C27H29Cl3N4O7/c28-27(29,30)16-41-25(38)31-22(14-18-8-4-9-20(35)13-18)23(36)33-11-5-10-21(32-33)24(37)34-19(15-40-26(34)39)12-17-6-2-1-3-7-17/h1-4,6-9,13,19,21-22,32,35H,5,10-12,14-16H2,(H,31,38)/t19-,21+,22+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 627.91 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R)-1-[(3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 98173652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).