benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate

C15H17NO3 — CID 87302423

IUPACbenzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
SMILESC#CC[C@H]1COCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-6-14-12-18-10-9-16(14)15(17)19-11-13-7-4-3-5-8-13/h1,3-5,7-8,14H,6,9-12H2/t14-/m0/s1
InChIKeyDQXXZODLMGDPJW-AWEZNQCLSA-N
MW259.31 g/mol
LogP2.05
Rot. Bonds3

About benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate

benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate (PubChem CID 87302423) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
PubChem CID87302423
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namebenzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
SMILESC#CC[C@H]1COCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-6-14-12-18-10-9-16(14)15(17)19-11-13-7-4-3-5-8-13/h1,3-5,7-8,14H,6,9-12H2/t14-/m0/s1
InChIKeyDQXXZODLMGDPJW-AWEZNQCLSA-N
XLogP2.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 151728416
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
5-(3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)pentanoic acid
CID 57109367
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate (CID 87302423) is benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate is C#CC[C@H]1COCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate?
The InChIKey is DQXXZODLMGDPJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-6-14-12-18-10-9-16(14)15(17)19-11-13-7-4-3-5-8-13/h1,3-5,7-8,14H,6,9-12H2/t14-/m0/s1.
What are the key properties of benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate?
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate is sourced from PubChem (CID 87302423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).