tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid

C20H32N2O3 — CID 67314153

IUPACtert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(C(O)[C@@]2(C)CCCN2C)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H32N2O3/c1-14(22(18(24)25)19(2,3)4)15-8-10-16(11-9-15)17(23)20(5)12-7-13-21(20)6/h8-11,14,17,23H,7,12-13H2,1-6H3,(H,24,25)/t14-,17?,20+/m0/s1
InChIKeyVRKXNIVXVSOTBH-BKCMZVEJSA-N
MW348.49 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid (PubChem CID 67314153) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid
PubChem CID67314153
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(C(O)[C@@]2(C)CCCN2C)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H32N2O3/c1-14(22(18(24)25)19(2,3)4)15-8-10-16(11-9-15)17(23)20(5)12-7-13-21(20)6/h8-11,14,17,23H,7,12-13H2,1-6H3,(H,24,25)/t14-,17?,20+/m0/s1
InChIKeyVRKXNIVXVSOTBH-BKCMZVEJSA-N
XLogP4.04
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid (CID 67314153) is tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid is C[C@@H](c1ccc(C(O)[C@@]2(C)CCCN2C)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid?
The InChIKey is VRKXNIVXVSOTBH-BKCMZVEJSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-14(22(18(24)25)19(2,3)4)15-8-10-16(11-9-15)17(23)20(5)12-7-13-21(20)6/h8-11,14,17,23H,7,12-13H2,1-6H3,(H,24,25)/t14-,17?,20+/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid has a molecular weight of 348.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[4-[[(2R)-1,2-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 67314153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).