tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate

C19H28N4O4 — CID 97091341

IUPACtert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate
SMILESC[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C19H28N4O4/c1-12-9-13(10-21-18(26)27-19(2,3)4)11-23(12)16(24)14-5-7-15(8-6-14)22-17(20)25/h5-8,12-13H,9-11H2,1-4H3,(H,21,26)(H3,20,22,25)/t12-,13+/m1/s1
InChIKeyWRUOVZFVGLVHJN-OLZOCXBDSA-N
MW376.46 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate (PubChem CID 97091341) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate
PubChem CID97091341
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nametert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate
SMILESC[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C19H28N4O4/c1-12-9-13(10-21-18(26)27-19(2,3)4)11-23(12)16(24)14-5-7-15(8-6-14)22-17(20)25/h5-8,12-13H,9-11H2,1-4H3,(H,21,26)(H3,20,22,25)/t12-,13+/m1/s1
InChIKeyWRUOVZFVGLVHJN-OLZOCXBDSA-N
XLogP2.55
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate
CID 97059473
tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate
CID 71910980
tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646557
2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylic acid
CID 68629420
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 87734647
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate (CID 97091341) is tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate is C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate?
The InChIKey is WRUOVZFVGLVHJN-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-12-9-13(10-21-18(26)27-19(2,3)4)11-23(12)16(24)14-5-7-15(8-6-14)22-17(20)25/h5-8,12-13H,9-11H2,1-4H3,(H,21,26)(H3,20,22,25)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate has a molecular weight of 376.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97091341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).