tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C20H29N3O4 — CID 99790286

IUPACtert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1ccc(CNC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C)cc1
InChIInChI=1S/C20H29N3O4/c1-13-16(10-11-23(13)19(26)27-20(2,3)4)18(25)22-12-14-6-8-15(9-7-14)17(24)21-5/h6-9,13,16H,10-12H2,1-5H3,(H,21,24)(H,22,25)/t13-,16+/m0/s1
InChIKeyDKURWEAKULJMTC-XJKSGUPXSA-N
MW375.47 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 99790286) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID99790286
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1ccc(CNC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C)cc1
InChIInChI=1S/C20H29N3O4/c1-13-16(10-11-23(13)19(26)27-20(2,3)4)18(25)22-12-14-6-8-15(9-7-14)17(24)21-5/h6-9,13,16H,10-12H2,1-5H3,(H,21,24)(H,22,25)/t13-,16+/m0/s1
InChIKeyDKURWEAKULJMTC-XJKSGUPXSA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-[[(2-methylcyclopropanecarbonyl)amino]methyl]benzamide
CID 42953153
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl (2S,3S)-2-methyl-3-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 155277076
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl N-[3-[[4-(methylcarbamoyl)phenyl]methylamino]cyclopentyl]carbamate
CID 113247798
ethane;N-methyl-4-[(propanoylamino)methyl]benzamide
CID 145404666
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305
N-[[4-(methylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide
CID 47160865
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
CID 67435670
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922738
tert-butyl 2-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane;methanol
CID 177181829

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 99790286) is tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CNC(=O)c1ccc(CNC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DKURWEAKULJMTC-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13-16(10-11-23(13)19(26)27-20(2,3)4)18(25)22-12-14-6-8-15(9-7-14)17(24)21-5/h6-9,13,16H,10-12H2,1-5H3,(H,21,24)(H,22,25)/t13-,16+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99790286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).