tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate

C18H24N2O4 — CID 144738571

IUPACtert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1ccccc1C=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(23)20-10-9-14(11-20)19(4)16(22)15-8-6-5-7-13(15)12-21/h5-8,12,14H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyDMAIVDSPBXMHOK-AWEZNQCLSA-N
MW332.40 g/mol
LogP2.58
Rot. Bonds3

About tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate (PubChem CID 144738571) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
PubChem CID144738571
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1ccccc1C=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-17(23)20-10-9-14(11-20)19(4)16(22)15-8-6-5-7-13(15)12-21/h5-8,12,14H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyDMAIVDSPBXMHOK-AWEZNQCLSA-N
XLogP2.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
tert-butyl 3-[formyl(methyl)amino]pyrrolidine-1-carboxylate
CID 173143855
tert-butyl 3-[methyl(thiophene-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 71647088
tert-butyl 3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 86813227
tert-butyl (3S)-3-[methyl-(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 99812993
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 95783970
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate (CID 144738571) is tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate is CN(C(=O)c1ccccc1C=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is DMAIVDSPBXMHOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-17(23)20-10-9-14(11-20)19(4)16(22)15-8-6-5-7-13(15)12-21/h5-8,12,14H,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144738571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).