[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid

C11H23BN2O3 — CID 59091298

IUPAC[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1CN(B(C)O)C[C@H]1NC(C)C
InChIInChI=1S/C11H23BN2O3/c1-5-17-11(15)9-6-14(12(4)16)7-10(9)13-8(2)3/h8-10,13,16H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyVWXBNIUBBSUEJR-NXEZZACHSA-N
MW242.13 g/mol
LogP-0.04
Rot. Bonds5

About [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid

[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 59091298) has the molecular formula C11H23BN2O3 and a molecular weight of 242.13 g/mol. Its IUPAC name is [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
PubChem CID59091298
Molecular FormulaC11H23BN2O3
Molecular Weight242.13 g/mol
Exact Mass242.18
IUPAC Name[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1CN(B(C)O)C[C@H]1NC(C)C
InChIInChI=1S/C11H23BN2O3/c1-5-17-11(15)9-6-14(12(4)16)7-10(9)13-8(2)3/h8-10,13,16H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyVWXBNIUBBSUEJR-NXEZZACHSA-N
XLogP-0.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
CID 59074647
[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 91490093
[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid
CID 59091270
cis-ethyl (1S,2R)-2-(3-methylbutylamino)cyclopentane-1-carboxylate
CID 69059648
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidine-1,3-dicarboxylate
CID 68617367
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl (2S)-2-propan-2-ylcyclohexane-1-carboxylate
CID 58682733
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
ethyl 4-ethyl-1-oxidopyrrolidine-3-carboxylate
CID 88508126
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
3-amino-4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 142793720

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid (CID 59091298) is [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid is CCOC(=O)[C@@H]1CN(B(C)O)C[C@H]1NC(C)C.
What is the InChIKey of [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is VWXBNIUBBSUEJR-NXEZZACHSA-N. The full InChI is InChI=1S/C11H23BN2O3/c1-5-17-11(15)9-6-14(12(4)16)7-10(9)13-8(2)3/h8-10,13,16H,5-7H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 242.13 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59091298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).