1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid

C17H19ClF3N3O5 — CID 67041571

IUPAC1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O3.C2HF3O2/c16-12-3-1-11(2-4-12)10-18-14(20)21-13-9-15(22-19-13)5-7-17-8-6-15;3-2(4,5)1(6)7/h1-4,17H,5-10H2,(H,18,20);(H,6,7)
InChIKeyLPVZKRZUOWPETA-UHFFFAOYSA-N
MW437.80 g/mol
LogP3.06
Rot. Bonds2

About 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid

1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 67041571) has the molecular formula C17H19ClF3N3O5 and a molecular weight of 437.80 g/mol. Its IUPAC name is 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID67041571
Molecular FormulaC17H19ClF3N3O5
Molecular Weight437.80 g/mol
Exact Mass437.10
IUPAC Name1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18ClN3O3.C2HF3O2/c16-12-3-1-11(2-4-12)10-18-14(20)21-13-9-15(22-19-13)5-7-17-8-6-15;3-2(4,5)1(6)7/h1-4,17H,5-10H2,(H,18,20);(H,6,7)
InChIKeyLPVZKRZUOWPETA-UHFFFAOYSA-N
XLogP3.06
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;hydrochloride
CID 67041485
azane;N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 69316462
[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 87987988
N-benzyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;hydrochloride
CID 67393220
N-[(4-chlorophenyl)methyl]-4-methoxypiperidine-4-carboxamide
CID 119669752
N-[(4-chlorophenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide
CID 69317622
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781131
N-[(4-fluorophenyl)methyl]-7-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155826788
1-oxa-8-azaspiro[4.5]decan-3-yl N-benzylcarbamate
CID 107654733
4-(aminomethyl)-1-benzyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 167962262
N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 69318265
[3-(4-chlorophenyl)-1-oxa-2,4-diazaspiro[4.5]dec-2-en-4-yl] N-[(4-methylphenyl)methyl]carbamate
CID 69278519

Frequently Asked Questions

What is the IUPAC name of 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid (CID 67041571) is 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid is O=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCNCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LPVZKRZUOWPETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3.C2HF3O2/c16-12-3-1-11(2-4-12)10-18-14(20)21-13-9-15(22-19-13)5-7-17-8-6-15;3-2(4,5)1(6)7/h1-4,17H,5-10H2,(H,18,20);(H,6,7).
What are the key properties of 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 437.80 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67041571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).