(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide

C16H23FN2O3 — CID 120796670

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide
SMILESCC(CC(O)c1ccc(F)cc1)NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H23FN2O3/c1-10(8-14(20)11-2-4-12(17)5-3-11)19-16(21)15-7-6-13(9-18)22-15/h2-5,10,13-15,20H,6-9,18H2,1H3,(H,19,21)/t10?,13-,14?,15+/m1/s1
InChIKeyCLDSEDVXLOYWJQ-USYNWVHXSA-N
MW310.37 g/mol
LogP1.26
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide (PubChem CID 120796670) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide
PubChem CID120796670
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide
SMILESCC(CC(O)c1ccc(F)cc1)NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H23FN2O3/c1-10(8-14(20)11-2-4-12(17)5-3-11)19-16(21)15-7-6-13(9-18)22-15/h2-5,10,13-15,20H,6-9,18H2,1H3,(H,19,21)/t10?,13-,14?,15+/m1/s1
InChIKeyCLDSEDVXLOYWJQ-USYNWVHXSA-N
XLogP1.26
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)propyl]oxolane-2-carboxamide
CID 120789856
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-[1-(2,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784088
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
(2S,5R)-5-(aminomethyl)-N-[2-(4-fluorophenyl)-2-methoxyethyl]oxolane-2-carboxamide;hydrochloride
CID 120796193
(2S,5R)-5-(aminomethyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]oxolane-2-carboxamide
CID 120794616
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
1-(1-cyclobutylethyl)-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea
CID 109499900
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
(2S,5R)-5-(aminomethyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120784604
(2S,5R)-5-(aminomethyl)-N-(1-thiophen-2-ylpropan-2-yl)oxolane-2-carboxamide
CID 120787356

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide (CID 120796670) is (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide is CC(CC(O)c1ccc(F)cc1)NC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide?
The InChIKey is CLDSEDVXLOYWJQ-USYNWVHXSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-10(8-14(20)11-2-4-12(17)5-3-11)19-16(21)15-7-6-13(9-18)22-15/h2-5,10,13-15,20H,6-9,18H2,1H3,(H,19,21)/t10?,13-,14?,15+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide has a molecular weight of 310.37 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 120796670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).