tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate

C27H35FN4O3 — CID 102006474

IUPACtert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1
InChIInChI=1S/C27H35FN4O3/c1-27(2,3)35-26(34)30-21-10-12-32(16-21)17-25(33)31-24-9-6-19-14-20(28)7-8-22(19)23(24)13-18-5-4-11-29-15-18/h4-5,7-8,11,14-15,21,23-24H,6,9-10,12-13,16-17H2,1-3H3,(H,30,34)(H,31,33)/t21?,23-,24+/m1/s1
InChIKeyKRHQOBKALSRNJX-RSOKHERMSA-N
MW482.60 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate (PubChem CID 102006474) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
PubChem CID102006474
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Nametert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1
InChIInChI=1S/C27H35FN4O3/c1-27(2,3)35-26(34)30-21-10-12-32(16-21)17-25(33)31-24-9-6-19-14-20(28)7-8-22(19)23(24)13-18-5-4-11-29-15-18/h4-5,7-8,11,14-15,21,23-24H,6,9-10,12-13,16-17H2,1-3H3,(H,30,34)(H,31,33)/t21?,23-,24+/m1/s1
InChIKeyKRHQOBKALSRNJX-RSOKHERMSA-N
XLogP3.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate (CID 102006474) is tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1.
What is the InChIKey of tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is KRHQOBKALSRNJX-RSOKHERMSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-27(2,3)35-26(34)30-21-10-12-32(16-21)17-25(33)31-24-9-6-19-14-20(28)7-8-22(19)23(24)13-18-5-4-11-29-15-18/h4-5,7-8,11,14-15,21,23-24H,6,9-10,12-13,16-17H2,1-3H3,(H,30,34)(H,31,33)/t21?,23-,24+/m1/s1.
What are the key properties of tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 482.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[(1R,2S)-6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 102006474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).