tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate

C33H45FN2O4 — CID 140928240

IUPACtert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)[C@H]1CC[C@H](OCCF)c2ccccc21
InChIInChI=1S/C33H45FN2O4/c1-31(2,3)40-30(37)36(27-13-14-28(38-23-19-34)26-11-5-4-10-25(26)27)21-17-32(29-12-6-9-20-35-29)18-22-39-33(24-32)15-7-8-16-33/h4-6,9-12,20,27-28H,7-8,13-19,21-24H2,1-3H3/t27-,28-,32+/m0/s1
InChIKeyYLIXPYVPNFYDPE-ALKXEMMNSA-N
MW552.73 g/mol
LogP7.63
Rot. Bonds8

About tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate

tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate (PubChem CID 140928240) has the molecular formula C33H45FN2O4 and a molecular weight of 552.73 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate
PubChem CID140928240
Molecular FormulaC33H45FN2O4
Molecular Weight552.73 g/mol
Exact Mass552.34
IUPAC Nametert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)[C@H]1CC[C@H](OCCF)c2ccccc21
InChIInChI=1S/C33H45FN2O4/c1-31(2,3)40-30(37)36(27-13-14-28(38-23-19-34)26-11-5-4-10-25(26)27)21-17-32(29-12-6-9-20-35-29)18-22-39-33(24-32)15-7-8-16-33/h4-6,9-12,20,27-28H,7-8,13-19,21-24H2,1-3H3/t27-,28-,32+/m0/s1
InChIKeyYLIXPYVPNFYDPE-ALKXEMMNSA-N
XLogP7.63
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate (CID 140928240) is tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1)[C@H]1CC[C@H](OCCF)c2ccccc21.
What is the InChIKey of tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
The InChIKey is YLIXPYVPNFYDPE-ALKXEMMNSA-N. The full InChI is InChI=1S/C33H45FN2O4/c1-31(2,3)40-30(37)36(27-13-14-28(38-23-19-34)26-11-5-4-10-25(26)27)21-17-32(29-12-6-9-20-35-29)18-22-39-33(24-32)15-7-8-16-33/h4-6,9-12,20,27-28H,7-8,13-19,21-24H2,1-3H3/t27-,28-,32+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate?
tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate has a molecular weight of 552.73 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate is sourced from PubChem (CID 140928240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).