benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide

C37H47ClN4O8 — CID 158916469

IUPACbenzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide
SMILESCON(C)C(=O)C1CCN(C(=O)OCc2ccccc2)C1.CON(C)C(=O)C1CCN(Cc2ccccc2)C1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C15H20N2O4.C14H20N2O2.C8H7ClO2/c1-16(20-2)14(18)13-8-9-17(10-13)15(19)21-11-12-6-4-3-5-7-12;1-15(18-2)14(17)13-8-9-16(11-13)10-12-6-4-3-5-7-12;9-8(10)11-6-7-4-2-1-3-5-7/h3-7,13H,8-11H2,1-2H3;3-7,13H,8-11H2,1-2H3;1-5H,6H2
InChIKeyJHHDIDGLXXBULO-UHFFFAOYSA-N
MW711.26 g/mol
LogP5.76
Rot. Bonds10

About benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide

benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide (PubChem CID 158916469) has the molecular formula C37H47ClN4O8 and a molecular weight of 711.26 g/mol. Its IUPAC name is benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Namebenzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide
PubChem CID158916469
Molecular FormulaC37H47ClN4O8
Molecular Weight711.26 g/mol
Exact Mass710.31
IUPAC Namebenzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide
SMILESCON(C)C(=O)C1CCN(C(=O)OCc2ccccc2)C1.CON(C)C(=O)C1CCN(Cc2ccccc2)C1.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C15H20N2O4.C14H20N2O2.C8H7ClO2/c1-16(20-2)14(18)13-8-9-17(10-13)15(19)21-11-12-6-4-3-5-7-12;1-15(18-2)14(17)13-8-9-16(11-13)10-12-6-4-3-5-7-12;9-8(10)11-6-7-4-2-1-3-5-7/h3-7,13H,8-11H2,1-2H3;3-7,13H,8-11H2,1-2H3;1-5H,6H2
InChIKeyJHHDIDGLXXBULO-UHFFFAOYSA-N
XLogP5.76
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.26
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165
benzyl 3-[(4-chloro-2-fluorophenyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146100634
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 4-[methoxy(methyl)carbamoyl]-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155145518
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965

Frequently Asked Questions

What is the IUPAC name of benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide (CID 158916469) is benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide is CON(C)C(=O)C1CCN(C(=O)OCc2ccccc2)C1.CON(C)C(=O)C1CCN(Cc2ccccc2)C1.O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide?
The InChIKey is JHHDIDGLXXBULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C14H20N2O2.C8H7ClO2/c1-16(20-2)14(18)13-8-9-17(10-13)15(19)21-11-12-6-4-3-5-7-12;1-15(18-2)14(17)13-8-9-16(11-13)10-12-6-4-3-5-7-12;9-8(10)11-6-7-4-2-1-3-5-7/h3-7,13H,8-11H2,1-2H3;3-7,13H,8-11H2,1-2H3;1-5H,6H2.
What are the key properties of benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide?
benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide has a molecular weight of 711.26 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbonochloridate;benzyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;1-benzyl-N-methoxy-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 158916469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).