(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

C18H19NO4 — CID 98123572

IUPAC(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
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H19NO4/c20-17(15-13-8-9-14(23-13)16(15)18(21)22)19-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12-16H,3,5,7H2,(H,19,20)(H,21,22)/t12-,13+,14+,15+,16+/m1/s1
InChIKeyRHWMYSAVEUCXPV-YXMSTPNBSA-N
MW313.35 g/mol
LogP1.83
Rot. Bonds3

About (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

(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 (PubChem CID 98123572) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98123572
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(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
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H19NO4/c20-17(15-13-8-9-14(23-13)16(15)18(21)22)19-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12-16H,3,5,7H2,(H,19,20)(H,21,22)/t12-,13+,14+,15+,16+/m1/s1
InChIKeyRHWMYSAVEUCXPV-YXMSTPNBSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4104044
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
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
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59415524
trans-(1R,2R)-2-amino-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopentane-1-carboxamide
CID 177310658
(2S,3R)-2-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51729980
(1R)-2,2-difluoro-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]spiro[2.3]hexane-1-carboxylic acid
CID 166324453
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814
2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974624
(1S,2S,3R,4R)-3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100725957

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (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?
The InChIKey is RHWMYSAVEUCXPV-YXMSTPNBSA-N. The full InChI is InChI=1S/C18H19NO4/c20-17(15-13-8-9-14(23-13)16(15)18(21)22)19-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12-16H,3,5,7H2,(H,19,20)(H,21,22)/t12-,13+,14+,15+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.35 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).