N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C18H21ClN2O3 — CID 124828099

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21ClN2O3/c1-10(14-7-11-2-3-12(14)6-11)20-17(22)9-21-15-8-13(19)4-5-16(15)24-18(21)23/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H,20,22)/t10-,11+,12+,14+/m1/s1
InChIKeyBDMJEKUCGAOZHU-UHXUPSOCSA-N
MW348.83 g/mol
LogP3.19
Rot. Bonds4

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 124828099) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID124828099
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H21ClN2O3/c1-10(14-7-11-2-3-12(14)6-11)20-17(22)9-21-15-8-13(19)4-5-16(15)24-18(21)23/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H,20,22)/t10-,11+,12+,14+/m1/s1
InChIKeyBDMJEKUCGAOZHU-UHXUPSOCSA-N
XLogP3.19
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 98296829
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide
CID 98289708
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-chlorophenoxy)acetamide
CID 98408218
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 98431117
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 124828099) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide is C[C@@H](NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is BDMJEKUCGAOZHU-UHXUPSOCSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-10(14-7-11-2-3-12(14)6-11)20-17(22)9-21-15-8-13(19)4-5-16(15)24-18(21)23/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H,20,22)/t10-,11+,12+,14+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 348.83 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 124828099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).