(3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide

C18H25FN2O3 — CID 100907589

IUPAC(3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
SMILESC[C@H](O)C[C@H]1COCCN1C(=O)N[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H25FN2O3/c1-12(22)10-16-11-24-9-8-21(16)18(23)20-17(13-2-3-13)14-4-6-15(19)7-5-14/h4-7,12-13,16-17,22H,2-3,8-11H2,1H3,(H,20,23)/t12-,16-,17-/m0/s1
InChIKeyFPURCBQBWGCDNK-ZLIFDBKOSA-N
MW336.41 g/mol
LogP2.46
Rot. Bonds5

About (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide

(3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide (PubChem CID 100907589) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
PubChem CID100907589
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
SMILESC[C@H](O)C[C@H]1COCCN1C(=O)N[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H25FN2O3/c1-12(22)10-16-11-24-9-8-21(16)18(23)20-17(13-2-3-13)14-4-6-15(19)7-5-14/h4-7,12-13,16-17,22H,2-3,8-11H2,1H3,(H,20,23)/t12-,16-,17-/m0/s1
InChIKeyFPURCBQBWGCDNK-ZLIFDBKOSA-N
XLogP2.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(1R)-1-(furan-2-yl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 98871019
(3S)-3-[(2S)-2-hydroxypropyl]-N-[(2S,4S)-4-methylhexan-2-yl]morpholine-4-carboxamide
CID 129429318
N-[cyclopentyl-(4-fluorophenyl)methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438322
N-[cyclobutyl-(4-fluorophenyl)methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438681
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 86949487
(3S)-3-(2-methylpropyl)-N-phenylmorpholine-4-carboxamide
CID 95904890
(3S)-3-[(2R)-2-hydroxypropyl]-N-(3,3,3-trifluoropropyl)morpholine-4-carboxamide
CID 99855644
N-[1-(furan-2-yl)ethyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]morpholine-4-carboxamide
CID 109499701
(3R)-3-[(2S)-2-hydroxypropyl]-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]morpholine-4-carboxamide
CID 124728457
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(3-methylbutyl)urea
CID 86900807
N-[(2,4-dichlorophenyl)methyl]-3-(2-hydroxypropyl)morpholine-4-carboxamide
CID 86795720
(3S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 99636601

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The IUPAC name of (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide (CID 100907589) is (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The canonical SMILES for (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide is C[C@H](O)C[C@H]1COCCN1C(=O)N[C@H](c1ccc(F)cc1)C1CC1.
What is the InChIKey of (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The InChIKey is FPURCBQBWGCDNK-ZLIFDBKOSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12(22)10-16-11-24-9-8-21(16)18(23)20-17(13-2-3-13)14-4-6-15(19)7-5-14/h4-7,12-13,16-17,22H,2-3,8-11H2,1H3,(H,20,23)/t12-,16-,17-/m0/s1.
What are the key properties of (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
(3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide is sourced from PubChem (CID 100907589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).