(1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid

C18H19F2NO3 — CID 166324453

IUPAC(1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid
SMILESO=C(N[C@H]1CCCc2ccccc21)C1CC2(C1)[C@H](C(=O)O)C2(F)F
InChIInChI=1S/C18H19F2NO3/c19-18(20)14(16(23)24)17(18)8-11(9-17)15(22)21-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-14H,3,5,7-9H2,(H,21,22)(H,23,24)/t11?,13-,14-,17?/m0/s1
InChIKeyVYYAAVSSMJNLLV-XQZPOBRMSA-N
MW335.35 g/mol
LogP2.93
Rot. Bonds3

About (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid

(1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid (PubChem CID 166324453) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid
PubChem CID166324453
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name(1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid
SMILESO=C(N[C@H]1CCCc2ccccc21)C1CC2(C1)[C@H](C(=O)O)C2(F)F
InChIInChI=1S/C18H19F2NO3/c19-18(20)14(16(23)24)17(18)8-11(9-17)15(22)21-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-14H,3,5,7-9H2,(H,21,22)(H,23,24)/t11?,13-,14-,17?/m0/s1
InChIKeyVYYAAVSSMJNLLV-XQZPOBRMSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
N-(2,3-dihydro-1H-inden-1-yl)cyclobutanecarboxamide
CID 47129715
cis-(1R,2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124670671
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4104044
3-amino-N-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexane-1-carboxamide
CID 63042686
N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 43652010
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 54412767
(1S,2R,3R,4S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123572
(1S,2R,3S,4S)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297059
1-ethylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 17435645
3-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 69220088

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid?
The IUPAC name of (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid (CID 166324453) is (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid?
The canonical SMILES for (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid is O=C(N[C@H]1CCCc2ccccc21)C1CC2(C1)[C@H](C(=O)O)C2(F)F.
What is the InChIKey of (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid?
The InChIKey is VYYAAVSSMJNLLV-XQZPOBRMSA-N. The full InChI is InChI=1S/C18H19F2NO3/c19-18(20)14(16(23)24)17(18)8-11(9-17)15(22)21-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13-14H,3,5,7-9H2,(H,21,22)(H,23,24)/t11?,13-,14-,17?/m0/s1.
What are the key properties of (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid?
(1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid has a molecular weight of 335.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid is sourced from PubChem (CID 166324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).