tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid

C19H31N3O2 — CID 68687199

IUPACtert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(N2CC[C@@H](N(C)C)C2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H31N3O2/c1-14(22(18(23)24)19(2,3)4)15-7-9-16(10-8-15)21-12-11-17(13-21)20(5)6/h7-10,14,17H,11-13H2,1-6H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyQLMRPDAFDNMNOB-WMLDXEAASA-N
MW333.48 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid (PubChem CID 68687199) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid
PubChem CID68687199
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nametert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(N2CC[C@@H](N(C)C)C2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H31N3O2/c1-14(22(18(23)24)19(2,3)4)15-7-9-16(10-8-15)21-12-11-17(13-21)20(5)6/h7-10,14,17H,11-13H2,1-6H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyQLMRPDAFDNMNOB-WMLDXEAASA-N
XLogP3.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid (CID 68687199) is tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid is C[C@@H](c1ccc(N2CC[C@@H](N(C)C)C2)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid?
The InChIKey is QLMRPDAFDNMNOB-WMLDXEAASA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14(22(18(23)24)19(2,3)4)15-7-9-16(10-8-15)21-12-11-17(13-21)20(5)6/h7-10,14,17H,11-13H2,1-6H3,(H,23,24)/t14-,17+/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid has a molecular weight of 333.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 68687199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).