tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate

C17H25FN2O3 — CID 103948853

IUPACtert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NCc1cc(F)ccc1O)C1CC1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-10-14(11-4-5-11)19-9-12-8-13(18)6-7-15(12)21/h6-8,11,14,19,21H,4-5,9-10H2,1-3H3,(H,20,22)
InChIKeyIXNOTXUATNDMER-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate (PubChem CID 103948853) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate
PubChem CID103948853
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NCc1cc(F)ccc1O)C1CC1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-10-14(11-4-5-11)19-9-12-8-13(18)6-7-15(12)21/h6-8,11,14,19,21H,4-5,9-10H2,1-3H3,(H,20,22)
InChIKeyIXNOTXUATNDMER-UHFFFAOYSA-N
XLogP2.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-cyclopentyl-2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
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tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl N-[(2R)-2-cyclopropyl-2-[[2-(dimethylamino)-2-oxoethyl]amino]ethyl]carbamate
CID 124617896
tert-butyl N-[2-cyclopentyl-2-[(3-methylfuran-2-yl)methylamino]ethyl]carbamate
CID 106834316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate (CID 103948853) is tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(NCc1cc(F)ccc1O)C1CC1.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate?
The InChIKey is IXNOTXUATNDMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(22)20-10-14(11-4-5-11)19-9-12-8-13(18)6-7-15(12)21/h6-8,11,14,19,21H,4-5,9-10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate has a molecular weight of 324.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103948853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).