(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C14H15BrN2O5 — CID 51017946

IUPAC(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C14H15BrN2O5/c15-9-4-3-8(22-9)12(18)16-17-13(19)10-6-1-2-7(5-6)11(10)14(20)21/h3-4,6-7,10-11H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21)/t6-,7-,10-,11+/m0/s1
InChIKeyDEVBDPVDCFRFSB-AGNRWKBWSA-N
MW371.19 g/mol
LogP1.55
Rot. Bonds3

About (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51017946) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51017946
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccc(Br)o1
InChIInChI=1S/C14H15BrN2O5/c15-9-4-3-8(22-9)12(18)16-17-13(19)10-6-1-2-7(5-6)11(10)14(20)21/h3-4,6-7,10-11H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21)/t6-,7-,10-,11+/m0/s1
InChIKeyDEVBDPVDCFRFSB-AGNRWKBWSA-N
XLogP1.55
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51007728
trans-(1R,2R)-2-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 7310004
1-[(5-bromofuran-2-carbonyl)amino]-3-cyclohexylurea
CID 4678581
(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289479
(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98290446
N'-[2-(1-adamantyl)acetyl]-5-bromofuran-2-carbohydrazide
CID 26177274
5-bromo-N'-(1-pyridin-4-ylethenyl)furan-2-carbohydrazide
CID 4745345
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-bromofuran-2-carboxamide
CID 1292970
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromofuran-2-carboxamide
CID 2932972
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
5-bromo-N-cyclododecylfuran-2-carboxamide
CID 2072742

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51017946) is (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NNC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccc(Br)o1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DEVBDPVDCFRFSB-AGNRWKBWSA-N. The full InChI is InChI=1S/C14H15BrN2O5/c15-9-4-3-8(22-9)12(18)16-17-13(19)10-6-1-2-7(5-6)11(10)14(20)21/h3-4,6-7,10-11H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21)/t6-,7-,10-,11+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 371.19 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51017946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).