tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate

C18H27N3O3 — CID 122149276

IUPACtert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate
SMILESC[C@H](NC(=O)Nc1cccc(N2CCCC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-13(16(22)24-18(2,3)4)19-17(23)20-14-8-7-9-15(12-14)21-10-5-6-11-21/h7-9,12-13H,5-6,10-11H2,1-4H3,(H2,19,20,23)/t13-/m0/s1
InChIKeyRBEDDCNKCQWMQU-ZDUSSCGKSA-N
MW333.43 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate

tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate (PubChem CID 122149276) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate
PubChem CID122149276
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate
SMILESC[C@H](NC(=O)Nc1cccc(N2CCCC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-13(16(22)24-18(2,3)4)19-17(23)20-14-8-7-9-15(12-14)21-10-5-6-11-21/h7-9,12-13H,5-6,10-11H2,1-4H3,(H2,19,20,23)/t13-/m0/s1
InChIKeyRBEDDCNKCQWMQU-ZDUSSCGKSA-N
XLogP3.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(3-piperidin-1-ylphenyl)carbamoylamino]propanamide
CID 86862541
3-[(2-amino-2-methylpropanoyl)amino]-N-(3-pyrrolidin-1-ylphenyl)butanamide;dihydrochloride
CID 119872888
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
methyl N-(3-piperidin-1-ylphenyl)carbamate
CID 110362130
3,3,3-trifluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]propanamide
CID 124626431
(2S)-2-amino-4-methyl-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]pentanamide
CID 119872849
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(3-piperidin-1-ylphenyl)urea
CID 111976343
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate (CID 122149276) is tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate is C[C@H](NC(=O)Nc1cccc(N2CCCC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate?
The InChIKey is RBEDDCNKCQWMQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(16(22)24-18(2,3)4)19-17(23)20-14-8-7-9-15(12-14)21-10-5-6-11-21/h7-9,12-13H,5-6,10-11H2,1-4H3,(H2,19,20,23)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate?
tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate has a molecular weight of 333.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-pyrrolidin-1-ylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 122149276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).