tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate

C18H28N2O3 — CID 139516361

IUPACtert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(N2CCOC[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O3/c1-13-12-22-11-10-20(13)16-8-6-15(7-9-16)14(2)19-17(21)23-18(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyKPRWSGIWLLVUHW-UONOGXRCSA-N
MW320.43 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate (PubChem CID 139516361) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate
PubChem CID139516361
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(N2CCOC[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O3/c1-13-12-22-11-10-20(13)16-8-6-15(7-9-16)14(2)19-17(21)23-18(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyKPRWSGIWLLVUHW-UONOGXRCSA-N
XLogP3.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate (CID 139516361) is tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(N2CCOC[C@@H]2C)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate?
The InChIKey is KPRWSGIWLLVUHW-UONOGXRCSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-12-22-11-10-20(13)16-8-6-15(7-9-16)14(2)19-17(21)23-18(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,19,21)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-[(3S)-3-methylmorpholin-4-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 139516361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).