(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C14H16ClF3N2O5 — CID 120954180

IUPAC(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H15F3N2O5.ClH/c1-24-12-3-2-9(19(22)23)4-8(12)5-18-6-10(13(20)21)11(7-18)14(15,16)17;/h2-4,10-11H,5-7H2,1H3,(H,20,21);1H/t10-,11-;/m1./s1
InChIKeyKETORWKCXYWABW-NDXYWBNTSA-N
MW384.74 g/mol
LogP2.72
Rot. Bonds5

About (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954180) has the molecular formula C14H16ClF3N2O5 and a molecular weight of 384.74 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954180
Molecular FormulaC14H16ClF3N2O5
Molecular Weight384.74 g/mol
Exact Mass384.07
IUPAC Name(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H15F3N2O5.ClH/c1-24-12-3-2-9(19(22)23)4-8(12)5-18-6-10(13(20)21)11(7-18)14(15,16)17;/h2-4,10-11H,5-7H2,1H3,(H,20,21);1H/t10-,11-;/m1./s1
InChIKeyKETORWKCXYWABW-NDXYWBNTSA-N
XLogP2.72
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(3S,4S)-1-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045603
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954344
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
methyl 1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730564
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953807
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125433
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954180) is (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is COc1ccc([N+](=O)[O-])cc1CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is KETORWKCXYWABW-NDXYWBNTSA-N. The full InChI is InChI=1S/C14H15F3N2O5.ClH/c1-24-12-3-2-9(19(22)23)4-8(12)5-18-6-10(13(20)21)11(7-18)14(15,16)17;/h2-4,10-11H,5-7H2,1H3,(H,20,21);1H/t10-,11-;/m1./s1.
What are the key properties of (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 384.74 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).