tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate

C18H28N2O4 — CID 170833378

IUPACtert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(23)19-12-15(21)16(22)13-6-8-14(9-7-13)20-10-4-5-11-20/h6-9,15-16,21-22H,4-5,10-12H2,1-3H3,(H,19,23)
InChIKeyIYQADUYXUKTFDL-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate (PubChem CID 170833378) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
PubChem CID170833378
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(23)19-12-15(21)16(22)13-6-8-14(9-7-13)20-10-4-5-11-20/h6-9,15-16,21-22H,4-5,10-12H2,1-3H3,(H,19,23)
InChIKeyIYQADUYXUKTFDL-UHFFFAOYSA-N
XLogP2.21
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[2,3-dihydroxy-3-(3-morpholin-4-ylphenyl)propyl]carbamate
CID 170832952
tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
tert-butyl N-[2,3-dihydroxy-3-(4-propan-2-yloxyphenyl)propyl]carbamate
CID 170832461
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
tert-butyl N-[2,3-dihydroxy-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]propyl]carbamate
CID 170832813
tert-butyl N-[3-(furan-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170831497
tert-butyl N-[3-[4-(cyanomethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832168
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
tert-butyl 4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]piperazine-1-carboxylate
CID 171891387

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate (CID 170833378) is tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate?
The InChIKey is IYQADUYXUKTFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(23)19-12-15(21)16(22)13-6-8-14(9-7-13)20-10-4-5-11-20/h6-9,15-16,21-22H,4-5,10-12H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate has a molecular weight of 336.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate is sourced from PubChem (CID 170833378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).