tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate

C18H26N2O3 — CID 99854116

IUPACtert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C(=O)NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H26N2O3/c1-13-6-5-7-15(10-13)16(21)19-11-14-8-9-20(12-14)17(22)23-18(2,3)4/h5-7,10,14H,8-9,11-12H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyYSXCZYBUQJRNDS-CQSZACIVSA-N
MW318.42 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 99854116) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID99854116
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(C(=O)NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H26N2O3/c1-13-6-5-7-15(10-13)16(21)19-11-14-8-9-20(12-14)17(22)23-18(2,3)4/h5-7,10,14H,8-9,11-12H2,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyYSXCZYBUQJRNDS-CQSZACIVSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71270947
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CID 58748194
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
3-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
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N-[[4-[[2-(tert-butylamino)-2-oxoethyl]amino]cyclohexyl]methyl]-3-methylbenzamide
CID 67567267
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 69106743
tert-butyl (3R)-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748174
tert-butyl 3-[(3-phenylprop-2-ynoylamino)methyl]pyrrolidine-1-carboxylate
CID 86788412

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 99854116) is tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate is Cc1cccc(C(=O)NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is YSXCZYBUQJRNDS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13-6-5-7-15(10-13)16(21)19-11-14-8-9-20(12-14)17(22)23-18(2,3)4/h5-7,10,14H,8-9,11-12H2,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99854116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).