benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate

C16H20BrNO3 — CID 164545661

IUPACbenzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(C2CC(Br)C2)C1
InChIInChI=1S/C16H20BrNO3/c17-14-8-13(9-14)15-10-18(6-7-20-15)16(19)21-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2
InChIKeyDLOIMLJCURRNDH-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.20
Rot. Bonds3

About benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate

benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate (PubChem CID 164545661) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate
PubChem CID164545661
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namebenzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(C2CC(Br)C2)C1
InChIInChI=1S/C16H20BrNO3/c17-14-8-13(9-14)15-10-18(6-7-20-15)16(19)21-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2
InChIKeyDLOIMLJCURRNDH-UHFFFAOYSA-N
XLogP3.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
CID 86324765
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
benzyl (2S)-2-formylmorpholine-4-carboxylate
CID 118280798
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid
CID 165453803
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl (2S)-2-[(1R)-1-(benzylamino)ethyl]morpholine-4-carboxylate
CID 97353124
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate?
The IUPAC name of benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate (CID 164545661) is benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate.
What is the SMILES notation for benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate?
The canonical SMILES for benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate is O=C(OCc1ccccc1)N1CCOC(C2CC(Br)C2)C1.
What is the InChIKey of benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate?
The InChIKey is DLOIMLJCURRNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c17-14-8-13(9-14)15-10-18(6-7-20-15)16(19)21-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2.
What are the key properties of benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate?
benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate is sourced from PubChem (CID 164545661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).