tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate

C22H35N3O3 — CID 100734155

IUPACtert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate
SMILESCC(C)[C@H](CNC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C22H35N3O3/c1-16(2)19(14-24-21(27)28-22(3,4)5)20(26)23-13-17-11-12-25(15-17)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,23,26)(H,24,27)/t17-,19+/m1/s1
InChIKeyPXNVAOZTGVADDM-MJGOQNOKSA-N
MW389.54 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate

tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate (PubChem CID 100734155) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate
PubChem CID100734155
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate
SMILESCC(C)[C@H](CNC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C22H35N3O3/c1-16(2)19(14-24-21(27)28-22(3,4)5)20(26)23-13-17-11-12-25(15-17)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,23,26)(H,24,27)/t17-,19+/m1/s1
InChIKeyPXNVAOZTGVADDM-MJGOQNOKSA-N
XLogP3.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
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tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
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1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
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tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
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tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
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tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate
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2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate (CID 100734155) is tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate is CC(C)[C@H](CNC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate?
The InChIKey is PXNVAOZTGVADDM-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16(2)19(14-24-21(27)28-22(3,4)5)20(26)23-13-17-11-12-25(15-17)18-9-7-6-8-10-18/h6-10,16-17,19H,11-15H2,1-5H3,(H,23,26)(H,24,27)/t17-,19+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate?
tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-methyl-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylcarbamoyl]butyl]carbamate is sourced from PubChem (CID 100734155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).