[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate

C27H28N2O6 — CID 144855391

IUPAC[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCOC(=O)c2ccco2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H28N2O6/c30-26(23-10-5-15-32-23)34-18-33-22-9-4-8-21(16-22)25(20-6-2-1-3-7-20)28-27(31)35-24-17-29-13-11-19(24)12-14-29/h1-10,15-16,19,24-25H,11-14,17-18H2,(H,28,31)/t24-,25-/m0/s1
InChIKeyLMOUEOYQSXKYIN-DQEYMECFSA-N
MW476.53 g/mol
LogP4.38
Rot. Bonds8

About [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate

[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate (PubChem CID 144855391) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate.

Molecular Properties

Compound Name[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
PubChem CID144855391
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1cccc(OCOC(=O)c2ccco2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H28N2O6/c30-26(23-10-5-15-32-23)34-18-33-22-9-4-8-21(16-22)25(20-6-2-1-3-7-20)28-27(31)35-24-17-29-13-11-19(24)12-14-29/h1-10,15-16,19,24-25H,11-14,17-18H2,(H,28,31)/t24-,25-/m0/s1
InChIKeyLMOUEOYQSXKYIN-DQEYMECFSA-N
XLogP4.38
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]acetic acid
CID 71256692
3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]thiophene-2-carboxylic acid
CID 130384723
5-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200528
5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]furan-2-carboxylic acid;hydrochloride
CID 90200527
[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenyl] 3-(aminomethyl)benzoate
CID 118137129
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
CID 90198172
(3-formylphenyl)methyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90200808
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-(3-methylphenyl)-phenylmethyl]carbamate
CID 90213811
1-[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]phenyl]cyclohexane-1-carboxylic acid
CID 71257162
4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
CID 71257034

Frequently Asked Questions

What is the IUPAC name of [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate?
The IUPAC name of [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate (CID 144855391) is [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate.
What is the SMILES notation for [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate?
The canonical SMILES for [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate is O=C(N[C@@H](c1ccccc1)c1cccc(OCOC(=O)c2ccco2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate?
The InChIKey is LMOUEOYQSXKYIN-DQEYMECFSA-N. The full InChI is InChI=1S/C27H28N2O6/c30-26(23-10-5-15-32-23)34-18-33-22-9-4-8-21(16-22)25(20-6-2-1-3-7-20)28-27(31)35-24-17-29-13-11-19(24)12-14-29/h1-10,15-16,19,24-25H,11-14,17-18H2,(H,28,31)/t24-,25-/m0/s1.
What are the key properties of [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate?
[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate is sourced from PubChem (CID 144855391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).