(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide

C12H14BrFN2O2 — CID 120782948

IUPAC(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(Br)cc2F)O1
InChIInChI=1S/C12H14BrFN2O2/c13-7-1-3-10(9(14)5-7)16-12(17)11-4-2-8(6-15)18-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)/t8-,11+/m1/s1
InChIKeyCBQFTIUNCKRMFF-KCJUWKMLSA-N
MW317.16 g/mol
LogP2.03
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide (PubChem CID 120782948) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
PubChem CID120782948
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(Br)cc2F)O1
InChIInChI=1S/C12H14BrFN2O2/c13-7-1-3-10(9(14)5-7)16-12(17)11-4-2-8(6-15)18-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)/t8-,11+/m1/s1
InChIKeyCBQFTIUNCKRMFF-KCJUWKMLSA-N
XLogP2.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-(2-fluoro-4-propan-2-yloxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120790571
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789465
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
CID 107813397
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120799679
(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
CID 120790961
(2S,5R)-5-(aminomethyl)-N-(3,5-difluoro-4-iodophenyl)oxolane-2-carboxamide;hydrochloride
CID 120791203
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786045

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide (CID 120782948) is (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Br)cc2F)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide?
The InChIKey is CBQFTIUNCKRMFF-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c13-7-1-3-10(9(14)5-7)16-12(17)11-4-2-8(6-15)18-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)/t8-,11+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide has a molecular weight of 317.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide is sourced from PubChem (CID 120782948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).