tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate

C25H41N3O3 — CID 97341204

IUPACtert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2[C@H](CN[C@@H](C)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CCN2C)cc1
InChIInChI=1S/C25H41N3O3/c1-18(21-8-7-14-28(17-21)24(29)31-25(2,3)4)26-16-20-13-15-27(5)23(20)19-9-11-22(30-6)12-10-19/h9-12,18,20-21,23,26H,7-8,13-17H2,1-6H3/t18-,20-,21-,23+/m0/s1
InChIKeyUDPPIVFUNBNKIB-XHRGMSINSA-N
MW431.62 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 97341204) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate
PubChem CID97341204
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Nametert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2[C@H](CN[C@@H](C)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CCN2C)cc1
InChIInChI=1S/C25H41N3O3/c1-18(21-8-7-14-28(17-21)24(29)31-25(2,3)4)26-16-20-13-15-27(5)23(20)19-9-11-22(30-6)12-10-19/h9-12,18,20-21,23,26H,7-8,13-17H2,1-6H3/t18-,20-,21-,23+/m0/s1
InChIKeyUDPPIVFUNBNKIB-XHRGMSINSA-N
XLogP4.31
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 73304645
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tert-butyl 3-[1-(2-methoxyethoxyamino)ethyl]piperidine-1-carboxylate
CID 82710558
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CID 97211702
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tert-butyl 3-[1-[(3-methylfuran-2-yl)methylamino]ethyl]piperidine-1-carboxylate
CID 103698909
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tert-butyl 3-[1-(2,2-dimethylbutylamino)ethyl]piperidine-1-carboxylate
CID 103460936
tert-butyl 3-[1-(2-aminoethylamino)ethyl]piperidine-1-carboxylate
CID 63586966
tert-butyl 3-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 65312713
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-[1-(ethoxyamino)ethyl]piperidine-1-carboxylate
CID 82709755

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate (CID 97341204) is tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate is COc1ccc([C@@H]2[C@H](CN[C@@H](C)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CCN2C)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is UDPPIVFUNBNKIB-XHRGMSINSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-18(21-8-7-14-28(17-21)24(29)31-25(2,3)4)26-16-20-13-15-27(5)23(20)19-9-11-22(30-6)12-10-19/h9-12,18,20-21,23,26H,7-8,13-17H2,1-6H3/t18-,20-,21-,23+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 431.62 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-1-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97341204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).