tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate

C18H26F2N2O3 — CID 124889856

IUPACtert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCO[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H26F2N2O3/c1-18(2,3)25-17(23)21-7-4-8-22-9-10-24-16(12-22)13-5-6-14(19)15(20)11-13/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyKHEAUXZVCDHQEP-MRXNPFEDSA-N
MW356.41 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate

tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate (PubChem CID 124889856) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate
PubChem CID124889856
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Nametert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCO[C@@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H26F2N2O3/c1-18(2,3)25-17(23)21-7-4-8-22-9-10-24-16(12-22)13-5-6-14(19)15(20)11-13/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyKHEAUXZVCDHQEP-MRXNPFEDSA-N
XLogP3.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate
CID 95175743
3,4-difluoro-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 27557872
tert-butyl N-[3-[(2R)-2-[(2-methylpropan-2-yl)oxy]morpholin-4-yl]propyl]carbamate
CID 69195735
tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate
CID 22729485
2-[2-[2-(3,4-difluorophenyl)morpholin-4-yl]ethoxy]ethanol
CID 111432790
3,4-difluoro-N-[2-[(2R)-2-phenylmorpholin-4-yl]ethyl]benzamide
CID 51866429
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389
2,5-difluoro-N-[3-[(2R)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide
CID 51866623
(2R)-2-(3,4-difluorophenyl)-4-[(2S)-2-[(2S)-3-[(2R)-2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]morpholine
CID 142767961
methyl 5-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]pentanoate
CID 56871644
(2R)-2-(3,4-difluorophenyl)-N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]morpholine-4-carboxamide
CID 95187138
tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate
CID 67033262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate (CID 124889856) is tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCO[C@@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate?
The InChIKey is KHEAUXZVCDHQEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-18(2,3)25-17(23)21-7-4-8-22-9-10-24-16(12-22)13-5-6-14(19)15(20)11-13/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,21,23)/t16-/m1/s1.
What are the key properties of tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate?
tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate has a molecular weight of 356.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate is sourced from PubChem (CID 124889856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).